Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10043937/Gau-2383.inp" -scrdir="/home/scan-user-1/run/10043937/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2384. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 20-Feb-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1253074.cx1/rwf -------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.4644 -0.41796 0. C 1.06184 -0.41796 0. C 0.19133 1.99017 0. C -0.98213 1.01429 0.00078 H -0.83769 -0.96465 -0.9032 H -0.83772 -0.96564 0.90259 H -1.61984 1.19651 -0.9015 H -1.61825 1.19609 0.90428 C 1.56033 0.31395 -1.24306 H 1.20984 -0.2255 -2.15965 C 1.04197 1.74596 -1.24345 H 0.42667 1.93529 -2.15972 H -0.18976 3.04443 0.00003 H 1.44291 -1.47221 0. C 1.04326 1.74643 1.24265 H 1.89965 2.46784 1.2555 C 1.56045 0.31399 1.24298 H 2.68016 0.30604 1.25689 O 2.13477 2.6681 -1.26218 O 2.9902 0.30505 -1.26016 C 3.49473 1.69077 -1.2336 H 3.8514 2.19517 -0.35995 H 3.8514 2.19517 -2.10725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 estimate D2E/DX2 ! ! R2 R(1,4) 1.5229 estimate D2E/DX2 ! ! R3 R(1,5) 1.1198 estimate D2E/DX2 ! ! R4 R(1,6) 1.1198 estimate D2E/DX2 ! ! R5 R(2,9) 1.5262 estimate D2E/DX2 ! ! R6 R(2,14) 1.121 estimate D2E/DX2 ! ! R7 R(2,17) 1.5262 estimate D2E/DX2 ! ! R8 R(3,4) 1.5262 estimate D2E/DX2 ! ! R9 R(3,11) 1.5262 estimate D2E/DX2 ! ! R10 R(3,13) 1.121 estimate D2E/DX2 ! ! R11 R(3,15) 1.5262 estimate D2E/DX2 ! ! R12 R(4,7) 1.1198 estimate D2E/DX2 ! ! R13 R(4,8) 1.1198 estimate D2E/DX2 ! ! R14 R(9,10) 1.1198 estimate D2E/DX2 ! ! R15 R(9,11) 1.5229 estimate D2E/DX2 ! ! R16 R(9,20) 1.43 estimate D2E/DX2 ! ! R17 R(11,12) 1.1198 estimate D2E/DX2 ! ! R18 R(11,19) 1.43 estimate D2E/DX2 ! ! R19 R(15,16) 1.1198 estimate D2E/DX2 ! ! R20 R(15,17) 1.523 estimate D2E/DX2 ! ! R21 R(17,18) 1.1198 estimate D2E/DX2 ! ! R22 R(19,21) 1.675 estimate D2E/DX2 ! ! R23 R(20,21) 1.4749 estimate D2E/DX2 ! ! R24 R(21,22) 1.07 estimate D2E/DX2 ! ! R25 R(21,23) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.8743 estimate D2E/DX2 ! ! A2 A(2,1,5) 109.4722 estimate D2E/DX2 ! ! A3 A(2,1,6) 109.474 estimate D2E/DX2 ! ! A4 A(4,1,5) 110.2558 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.2554 estimate D2E/DX2 ! ! A6 A(5,1,6) 107.4693 estimate D2E/DX2 ! ! A7 A(1,2,9) 109.0637 estimate D2E/DX2 ! ! A8 A(1,2,14) 109.8732 estimate D2E/DX2 ! ! A9 A(1,2,17) 109.0686 estimate D2E/DX2 ! ! A10 A(9,2,14) 109.8745 estimate D2E/DX2 ! ! A11 A(9,2,17) 109.0639 estimate D2E/DX2 ! ! A12 A(14,2,17) 109.8744 estimate D2E/DX2 ! ! A13 A(4,3,11) 109.0642 estimate D2E/DX2 ! ! A14 A(4,3,13) 109.8742 estimate D2E/DX2 ! ! A15 A(4,3,15) 109.0651 estimate D2E/DX2 ! ! A16 A(11,3,13) 109.8752 estimate D2E/DX2 ! ! A17 A(11,3,15) 109.0672 estimate D2E/DX2 ! ! A18 A(13,3,15) 109.8724 estimate D2E/DX2 ! ! A19 A(1,4,3) 109.8736 estimate D2E/DX2 ! ! A20 A(1,4,7) 110.2561 estimate D2E/DX2 ! ! A21 A(1,4,8) 110.2558 estimate D2E/DX2 ! ! A22 A(3,4,7) 109.4746 estimate D2E/DX2 ! ! A23 A(3,4,8) 109.4724 estimate D2E/DX2 ! ! A24 A(7,4,8) 107.4686 estimate D2E/DX2 ! ! A25 A(2,9,10) 109.4757 estimate D2E/DX2 ! ! A26 A(2,9,11) 109.8738 estimate D2E/DX2 ! ! A27 A(2,9,20) 109.4716 estimate D2E/DX2 ! ! A28 A(10,9,11) 110.2569 estimate D2E/DX2 ! ! A29 A(10,9,20) 107.4686 estimate D2E/DX2 ! ! A30 A(11,9,20) 110.2543 estimate D2E/DX2 ! ! A31 A(3,11,9) 109.8742 estimate D2E/DX2 ! ! A32 A(3,11,12) 109.4711 estimate D2E/DX2 ! ! A33 A(3,11,19) 109.4759 estimate D2E/DX2 ! ! A34 A(9,11,12) 110.2551 estimate D2E/DX2 ! ! A35 A(9,11,19) 110.2576 estimate D2E/DX2 ! ! A36 A(12,11,19) 107.4672 estimate D2E/DX2 ! ! A37 A(3,15,16) 109.4719 estimate D2E/DX2 ! ! A38 A(3,15,17) 109.8738 estimate D2E/DX2 ! ! A39 A(16,15,17) 110.2564 estimate D2E/DX2 ! ! A40 A(2,17,15) 109.8743 estimate D2E/DX2 ! ! A41 A(2,17,18) 109.4741 estimate D2E/DX2 ! ! A42 A(15,17,18) 110.2578 estimate D2E/DX2 ! ! A43 A(11,19,21) 104.122 estimate D2E/DX2 ! ! A44 A(9,20,21) 109.6315 estimate D2E/DX2 ! ! A45 A(19,21,20) 105.6736 estimate D2E/DX2 ! ! A46 A(19,21,22) 90.5456 estimate D2E/DX2 ! ! A47 A(19,21,23) 88.9491 estimate D2E/DX2 ! ! A48 A(20,21,22) 124.8625 estimate D2E/DX2 ! ! A49 A(20,21,23) 122.8337 estimate D2E/DX2 ! ! A50 A(22,21,23) 109.4713 estimate D2E/DX2 ! ! D1 D(4,1,2,9) -59.542 estimate D2E/DX2 ! ! D2 D(4,1,2,14) 179.9686 estimate D2E/DX2 ! ! D3 D(4,1,2,17) 59.4764 estimate D2E/DX2 ! ! D4 D(5,1,2,9) 61.6752 estimate D2E/DX2 ! ! D5 D(5,1,2,14) -58.8141 estimate D2E/DX2 ! ! D6 D(5,1,2,17) -179.3064 estimate D2E/DX2 ! ! D7 D(6,1,2,9) 179.2401 estimate D2E/DX2 ! ! D8 D(6,1,2,14) 58.7508 estimate D2E/DX2 ! ! D9 D(6,1,2,17) -61.7415 estimate D2E/DX2 ! ! D10 D(2,1,4,3) 0.0524 estimate D2E/DX2 ! ! D11 D(2,1,4,7) 120.8008 estimate D2E/DX2 ! ! D12 D(2,1,4,8) -120.693 estimate D2E/DX2 ! ! D13 D(5,1,4,3) -120.6933 estimate D2E/DX2 ! ! D14 D(5,1,4,7) 0.0551 estimate D2E/DX2 ! ! D15 D(5,1,4,8) 118.5613 estimate D2E/DX2 ! ! D16 D(6,1,4,3) 120.8001 estimate D2E/DX2 ! ! D17 D(6,1,4,7) -118.4515 estimate D2E/DX2 ! ! D18 D(6,1,4,8) 0.0547 estimate D2E/DX2 ! ! D19 D(1,2,9,10) -61.7407 estimate D2E/DX2 ! ! D20 D(1,2,9,11) 59.4798 estimate D2E/DX2 ! ! D21 D(1,2,9,20) -179.3055 estimate D2E/DX2 ! ! D22 D(14,2,9,10) 58.7478 estimate D2E/DX2 ! ! D23 D(14,2,9,11) 179.9683 estimate D2E/DX2 ! ! D24 D(14,2,9,20) -58.817 estimate D2E/DX2 ! ! D25 D(17,2,9,10) 179.2379 estimate D2E/DX2 ! ! D26 D(17,2,9,11) -59.5415 estimate D2E/DX2 ! ! D27 D(17,2,9,20) 61.6732 estimate D2E/DX2 ! ! D28 D(1,2,17,15) -59.5342 estimate D2E/DX2 ! ! D29 D(1,2,17,18) 179.245 estimate D2E/DX2 ! ! D30 D(9,2,17,15) 59.4841 estimate D2E/DX2 ! ! D31 D(9,2,17,18) -61.7367 estimate D2E/DX2 ! ! D32 D(14,2,17,15) 179.9743 estimate D2E/DX2 ! ! D33 D(14,2,17,18) 58.7535 estimate D2E/DX2 ! ! D34 D(11,3,4,1) 59.4794 estimate D2E/DX2 ! ! D35 D(11,3,4,7) -61.7392 estimate D2E/DX2 ! ! D36 D(11,3,4,8) -179.3038 estimate D2E/DX2 ! ! D37 D(13,3,4,1) 179.9705 estimate D2E/DX2 ! ! D38 D(13,3,4,7) 58.7519 estimate D2E/DX2 ! ! D39 D(13,3,4,8) -58.8127 estimate D2E/DX2 ! ! D40 D(15,3,4,1) -59.5413 estimate D2E/DX2 ! ! D41 D(15,3,4,7) 179.24 estimate D2E/DX2 ! ! D42 D(15,3,4,8) 61.6755 estimate D2E/DX2 ! ! D43 D(4,3,11,9) -59.5417 estimate D2E/DX2 ! ! D44 D(4,3,11,12) 61.6739 estimate D2E/DX2 ! ! D45 D(4,3,11,19) 179.2366 estimate D2E/DX2 ! ! D46 D(13,3,11,9) 179.9679 estimate D2E/DX2 ! ! D47 D(13,3,11,12) -58.8166 estimate D2E/DX2 ! ! D48 D(13,3,11,19) 58.7461 estimate D2E/DX2 ! ! D49 D(15,3,11,9) 59.4778 estimate D2E/DX2 ! ! D50 D(15,3,11,12) -179.3067 estimate D2E/DX2 ! ! D51 D(15,3,11,19) -61.744 estimate D2E/DX2 ! ! D52 D(4,3,15,16) -179.299 estimate D2E/DX2 ! ! D53 D(4,3,15,17) 59.4837 estimate D2E/DX2 ! ! D54 D(11,3,15,16) 61.6822 estimate D2E/DX2 ! ! D55 D(11,3,15,17) -59.5352 estimate D2E/DX2 ! ! D56 D(13,3,15,16) -58.8097 estimate D2E/DX2 ! ! D57 D(13,3,15,17) 179.973 estimate D2E/DX2 ! ! D58 D(2,9,11,3) 0.0517 estimate D2E/DX2 ! ! D59 D(2,9,11,12) -120.692 estimate D2E/DX2 ! ! D60 D(2,9,11,19) 120.8031 estimate D2E/DX2 ! ! D61 D(10,9,11,3) 120.8021 estimate D2E/DX2 ! ! D62 D(10,9,11,12) 0.0584 estimate D2E/DX2 ! ! D63 D(10,9,11,19) -118.4465 estimate D2E/DX2 ! ! D64 D(20,9,11,3) -120.6921 estimate D2E/DX2 ! ! D65 D(20,9,11,12) 118.5642 estimate D2E/DX2 ! ! D66 D(20,9,11,19) 0.0593 estimate D2E/DX2 ! ! D67 D(2,9,20,21) -119.3763 estimate D2E/DX2 ! ! D68 D(10,9,20,21) 121.8079 estimate D2E/DX2 ! ! D69 D(11,9,20,21) 1.608 estimate D2E/DX2 ! ! D70 D(3,11,19,21) 119.5308 estimate D2E/DX2 ! ! D71 D(9,11,19,21) -1.4588 estimate D2E/DX2 ! ! D72 D(12,11,19,21) -121.6575 estimate D2E/DX2 ! ! D73 D(3,15,17,2) 0.0447 estimate D2E/DX2 ! ! D74 D(3,15,17,18) 120.794 estimate D2E/DX2 ! ! D75 D(16,15,17,2) -120.7007 estimate D2E/DX2 ! ! D76 D(16,15,17,18) 0.0487 estimate D2E/DX2 ! ! D77 D(11,19,21,20) 2.3663 estimate D2E/DX2 ! ! D78 D(11,19,21,22) -124.245 estimate D2E/DX2 ! ! D79 D(11,19,21,23) 126.2901 estimate D2E/DX2 ! ! D80 D(9,20,21,19) -2.4006 estimate D2E/DX2 ! ! D81 D(9,20,21,22) 99.5765 estimate D2E/DX2 ! ! D82 D(9,20,21,23) -101.5141 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.464396 -0.417957 0.000000 2 6 0 1.061837 -0.417957 0.000000 3 6 0 0.191331 1.990174 0.000000 4 6 0 -0.982134 1.014285 0.000781 5 1 0 -0.837688 -0.964654 -0.903203 6 1 0 -0.837720 -0.965641 0.902587 7 1 0 -1.619841 1.196507 -0.901503 8 1 0 -1.618245 1.196094 0.904278 9 6 0 1.560334 0.313948 -1.243064 10 1 0 1.209837 -0.225505 -2.159651 11 6 0 1.041970 1.745961 -1.243446 12 1 0 0.426666 1.935287 -2.159718 13 1 0 -0.189757 3.044429 0.000032 14 1 0 1.442913 -1.472208 0.000002 15 6 0 1.043262 1.746430 1.242648 16 1 0 1.899655 2.467843 1.255504 17 6 0 1.560453 0.313988 1.242975 18 1 0 2.680163 0.306037 1.256890 19 8 0 2.134770 2.668098 -1.262177 20 8 0 2.990204 0.305048 -1.260158 21 6 0 3.494729 1.690768 -1.233598 22 1 0 3.851401 2.195166 -0.359946 23 1 0 3.851401 2.195166 -2.107249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119821 2.173212 3.256634 2.180425 0.000000 6 H 1.119818 2.173232 3.257369 2.180417 1.805790 7 H 2.180425 3.257391 2.173237 1.119818 2.298344 8 H 2.180424 3.256642 2.173211 1.119821 2.923198 9 C 2.486046 1.526235 2.495819 2.915779 2.738766 10 H 2.739377 2.173254 3.257404 3.318024 2.513436 11 C 2.915105 2.495815 1.526232 2.486051 3.316069 12 H 3.316041 3.256621 2.173195 2.738744 3.403980 13 H 3.473261 3.681658 1.121018 2.179300 4.160336 14 H 2.179283 1.121010 3.681650 3.473255 2.504901 15 C 2.915781 2.495815 1.526228 2.486061 3.936067 16 H 3.936098 3.256696 2.173207 3.462928 4.892351 17 C 2.486110 1.526220 2.495813 2.915169 3.462959 18 H 3.462974 2.173228 3.257357 3.935968 4.319251 19 O 4.227587 3.502572 2.414462 3.747700 4.707574 20 O 3.747665 2.414401 3.501620 4.227583 4.048743 21 C 4.652220 3.447818 3.538905 4.692933 5.092176 22 H 5.058071 3.839224 3.683436 4.988755 5.680418 23 H 5.467634 4.364697 4.228314 5.403826 5.781155 6 7 8 9 10 6 H 0.000000 7 H 2.922557 0.000000 8 H 2.298330 1.805782 0.000000 9 C 3.462922 3.317994 3.936067 0.000000 10 H 3.757338 3.407658 4.405298 1.119817 0.000000 11 C 3.935921 2.739354 3.462920 1.522945 2.180433 12 H 4.403608 2.513383 3.757145 2.180412 2.298343 13 H 4.161144 2.504540 2.504911 3.473274 4.161197 14 H 2.504507 4.161155 4.160317 2.179301 2.504535 15 C 3.317991 3.462935 2.738792 2.915156 3.935977 16 H 4.405291 4.319239 3.757170 3.316209 4.403777 17 C 2.739443 3.935975 3.316165 2.486039 3.462925 18 H 3.757419 4.893019 4.403731 2.739316 3.757279 19 O 5.169716 4.048799 4.576620 2.423296 3.167633 20 O 4.576584 4.709124 5.168805 1.430000 2.064045 21 C 5.512704 5.149117 5.563966 2.374364 3.122564 22 H 5.794183 5.587942 5.702056 3.093197 4.009545 23 H 6.406066 5.690838 6.323328 3.087845 3.583331 11 12 13 14 15 11 C 0.000000 12 H 1.119820 0.000000 13 H 2.179314 2.504934 0.000000 14 H 3.473259 4.160309 4.802668 0.000000 15 C 2.486094 3.462940 2.179273 3.473258 0.000000 16 H 2.738884 3.757267 2.504856 4.160397 1.119826 17 C 2.915761 3.936039 3.473248 2.179287 1.522950 18 H 3.317942 4.405214 4.161120 2.504538 2.180454 19 O 1.430000 2.064028 2.671746 4.383365 2.883576 20 O 2.423247 3.168378 4.382287 2.672218 3.483131 21 C 2.453400 3.214109 4.114569 3.966879 3.484908 22 H 2.979138 3.877568 4.145093 4.402273 3.264249 23 H 2.973356 3.434983 4.636038 4.867336 4.394181 16 17 18 19 20 16 H 0.000000 17 C 2.180437 0.000000 18 H 2.298391 1.119825 0.000000 19 O 2.536553 3.485320 3.496066 0.000000 20 O 3.492211 2.882697 2.536071 2.513121 0.000000 21 C 3.056752 3.430796 2.963701 1.674956 1.474948 22 H 2.548205 3.369960 2.748594 1.996123 2.263756 23 H 3.897663 4.473397 4.032126 1.970947 2.243161 21 22 23 21 C 0.000000 22 H 1.070000 0.000000 23 H 1.070000 1.747303 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.073398 -0.768386 -0.472050 2 6 0 -0.752910 -1.280465 0.096697 3 6 0 -0.765205 1.280144 0.094723 4 6 0 -2.081022 0.754543 -0.472508 5 1 0 -2.206920 -1.157068 -1.513730 6 1 0 -2.922286 -1.160142 0.144317 7 1 0 -2.219426 1.141241 -1.514286 8 1 0 -2.933204 1.138162 0.144437 9 6 0 0.395771 -0.756759 -0.761007 10 1 0 0.289499 -1.146249 -1.805513 11 6 0 0.387995 0.766166 -0.762797 12 1 0 0.276698 1.152056 -1.808119 13 1 0 -0.770592 2.401149 0.093891 14 1 0 -0.747547 -2.401463 0.097556 15 6 0 -0.595156 0.763208 1.520637 16 1 0 0.362642 1.155451 1.948163 17 6 0 -0.588506 -0.759727 1.521882 18 1 0 0.372304 -1.142918 1.950853 19 8 0 1.624592 1.268216 -0.249305 20 8 0 1.636916 -1.244871 -0.245057 21 6 0 2.489228 -0.108786 0.152872 22 1 0 2.607059 0.245660 1.155560 23 1 0 3.298935 0.247745 -0.448925 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0085265 1.1669381 1.0319813 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0304986706 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.327981283545E-01 A.U. after 14 cycles NFock= 13 Conv=0.46D-08 -V/T= 1.0009 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.15711 -1.09534 -1.04013 -0.96185 -0.95174 Alpha occ. eigenvalues -- -0.92676 -0.88031 -0.79403 -0.75964 -0.74690 Alpha occ. eigenvalues -- -0.65146 -0.63333 -0.62395 -0.61268 -0.58041 Alpha occ. eigenvalues -- -0.56224 -0.54303 -0.51883 -0.51134 -0.49445 Alpha occ. eigenvalues -- -0.48400 -0.47956 -0.47847 -0.45196 -0.43975 Alpha occ. eigenvalues -- -0.41067 -0.40692 -0.38477 -0.37035 -0.32324 Alpha virt. eigenvalues -- -0.00725 0.01764 0.05266 0.09602 0.12147 Alpha virt. eigenvalues -- 0.12697 0.13436 0.13642 0.14411 0.14766 Alpha virt. eigenvalues -- 0.15833 0.15942 0.17052 0.17933 0.18337 Alpha virt. eigenvalues -- 0.18535 0.19044 0.19144 0.19763 0.20724 Alpha virt. eigenvalues -- 0.21340 0.21637 0.21981 0.22459 0.22598 Alpha virt. eigenvalues -- 0.22841 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.270034 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.132608 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.131026 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.274751 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.870594 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850070 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.869574 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851051 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.912481 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862134 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.919949 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865443 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.854945 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.856461 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.148916 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.845866 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.169294 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847907 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.537620 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.435547 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.774873 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.861434 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.857420 Mulliken charges: 1 1 C -0.270034 2 C -0.132608 3 C -0.131026 4 C -0.274751 5 H 0.129406 6 H 0.149930 7 H 0.130426 8 H 0.148949 9 C 0.087519 10 H 0.137866 11 C 0.080051 12 H 0.134557 13 H 0.145055 14 H 0.143539 15 C -0.148916 16 H 0.154134 17 C -0.169294 18 H 0.152093 19 O -0.537620 20 O -0.435547 21 C 0.225127 22 H 0.138566 23 H 0.142580 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009302 2 C 0.010930 3 C 0.014028 4 C 0.004624 9 C 0.225385 11 C 0.214608 15 C 0.005218 17 C -0.017201 19 O -0.537620 20 O -0.435547 21 C 0.506273 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0967 Y= -0.4156 Z= -1.3037 Tot= 1.3717 N-N= 3.870304986706D+02 E-N=-6.981030397617D+02 KE=-3.734192149657D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011700856 -0.015470870 -0.004504267 2 6 -0.000482816 -0.027576484 0.043071438 3 6 -0.019871517 0.019045239 0.043340410 4 6 -0.019268960 0.004511154 -0.003717566 5 1 -0.000083122 0.001194513 0.007115953 6 1 0.001874426 0.001740480 -0.006151580 7 1 0.000795619 -0.000925388 0.007128674 8 1 0.002410091 -0.000263469 -0.006252860 9 6 -0.006485195 -0.006639884 -0.012368870 10 1 0.007542612 -0.001301109 -0.000068710 11 6 0.000558303 0.020907770 -0.014142640 12 1 0.003584601 0.003946443 0.000304849 13 1 0.001846667 -0.001563981 -0.000406191 14 1 0.000254454 0.002204391 -0.000124893 15 6 0.078768095 -0.110370354 -0.054361179 16 1 -0.023114799 -0.000022789 0.030198782 17 6 -0.009687549 0.134731839 -0.053255559 18 1 -0.018194837 -0.014483518 0.030076155 19 8 0.038646987 -0.056890455 -0.000463236 20 8 0.036856864 0.053850572 -0.001539500 21 6 -0.090486393 0.037842543 -0.003416182 22 1 0.011833927 -0.022688069 0.018293982 23 1 0.014403400 -0.021778573 -0.018757008 ------------------------------------------------------------------- Cartesian Forces: Max 0.134731839 RMS 0.032567281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100868531 RMS 0.013189557 Search for a local minimum. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00490 0.00694 0.00779 0.00843 0.02086 Eigenvalues --- 0.02174 0.02971 0.02987 0.03383 0.03835 Eigenvalues --- 0.04471 0.04563 0.04680 0.04943 0.04947 Eigenvalues --- 0.05103 0.05265 0.05507 0.06483 0.06535 Eigenvalues --- 0.06984 0.07566 0.07677 0.07900 0.07900 Eigenvalues --- 0.08254 0.08276 0.08377 0.08997 0.09625 Eigenvalues --- 0.10378 0.11075 0.11295 0.12394 0.12652 Eigenvalues --- 0.16872 0.18911 0.19153 0.21504 0.25002 Eigenvalues --- 0.26016 0.26267 0.27490 0.28024 0.29333 Eigenvalues --- 0.29774 0.29836 0.29929 0.31461 0.31462 Eigenvalues --- 0.31581 0.31582 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.31582 0.33833 0.37230 Eigenvalues --- 0.37230 0.39134 0.40521 RFO step: Lambda=-9.97967303D-02 EMin= 4.90260637D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.633 Iteration 1 RMS(Cart)= 0.02937975 RMS(Int)= 0.00177619 Iteration 2 RMS(Cart)= 0.00160225 RMS(Int)= 0.00090316 Iteration 3 RMS(Cart)= 0.00000401 RMS(Int)= 0.00090315 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00090315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 0.01263 0.00000 0.02147 0.02131 2.90547 R2 2.87795 0.00693 0.00000 0.01546 0.01498 2.89294 R3 2.11616 -0.00629 0.00000 -0.00959 -0.00959 2.10657 R4 2.11615 -0.00643 0.00000 -0.00980 -0.00980 2.10635 R5 2.88417 0.01819 0.00000 0.03267 0.03258 2.91675 R6 2.11840 -0.00199 0.00000 -0.00303 -0.00303 2.11537 R7 2.88414 -0.00495 0.00000 -0.01333 -0.01310 2.87104 R8 2.88416 0.01222 0.00000 0.02119 0.02103 2.90519 R9 2.88416 0.01845 0.00000 0.03364 0.03357 2.91773 R10 2.11842 -0.00210 0.00000 -0.00321 -0.00321 2.11521 R11 2.88415 -0.00493 0.00000 -0.01345 -0.01315 2.87101 R12 2.11615 -0.00635 0.00000 -0.00967 -0.00967 2.10648 R13 2.11615 -0.00646 0.00000 -0.00983 -0.00983 2.10632 R14 2.11615 -0.00168 0.00000 -0.00256 -0.00256 2.11359 R15 2.87795 0.00267 0.00000 0.02146 0.02124 2.89919 R16 2.70231 0.00747 0.00000 0.01000 0.00993 2.71224 R17 2.11615 -0.00155 0.00000 -0.00236 -0.00236 2.11379 R18 2.70231 -0.01107 0.00000 -0.01141 -0.01133 2.69098 R19 2.11617 -0.01735 0.00000 -0.02642 -0.02642 2.08975 R20 2.87796 -0.10087 0.00000 -0.17551 -0.17479 2.70317 R21 2.11616 -0.01772 0.00000 -0.02698 -0.02698 2.08918 R22 3.16521 -0.04892 0.00000 -0.11140 -0.11137 3.05383 R23 2.78725 -0.04940 0.00000 -0.07373 -0.07379 2.71345 R24 2.02201 0.00819 0.00000 0.01098 0.01098 2.03298 R25 2.02201 0.00985 0.00000 0.01321 0.01321 2.03521 A1 1.91767 -0.00542 0.00000 -0.00519 -0.00533 1.91234 A2 1.91065 0.00283 0.00000 0.00880 0.00878 1.91943 A3 1.91068 0.00120 0.00000 -0.00289 -0.00293 1.90775 A4 1.92433 0.00818 0.00000 0.01431 0.01440 1.93873 A5 1.92432 -0.00439 0.00000 -0.00900 -0.00908 1.91524 A6 1.87569 -0.00227 0.00000 -0.00597 -0.00593 1.86977 A7 1.90352 0.00629 0.00000 -0.00169 -0.00165 1.90187 A8 1.91765 -0.00386 0.00000 -0.00476 -0.00497 1.91268 A9 1.90361 -0.00099 0.00000 0.00421 0.00429 1.90790 A10 1.91767 0.00084 0.00000 0.01155 0.01166 1.92933 A11 1.90352 -0.01002 0.00000 -0.02272 -0.02278 1.88074 A12 1.91767 0.00767 0.00000 0.01311 0.01311 1.93079 A13 1.90353 0.00674 0.00000 -0.00028 -0.00025 1.90328 A14 1.91767 -0.00376 0.00000 -0.00419 -0.00441 1.91326 A15 1.90355 -0.00092 0.00000 0.00415 0.00426 1.90780 A16 1.91768 0.00074 0.00000 0.01070 0.01080 1.92848 A17 1.90358 -0.01058 0.00000 -0.02371 -0.02374 1.87984 A18 1.91763 0.00770 0.00000 0.01304 0.01302 1.93065 A19 1.91766 -0.00620 0.00000 -0.00630 -0.00643 1.91122 A20 1.92433 0.00848 0.00000 0.01467 0.01475 1.93908 A21 1.92433 -0.00428 0.00000 -0.00889 -0.00897 1.91536 A22 1.91069 0.00292 0.00000 0.00868 0.00869 1.91938 A23 1.91065 0.00165 0.00000 -0.00194 -0.00200 1.90865 A24 1.87568 -0.00242 0.00000 -0.00611 -0.00607 1.86961 A25 1.91071 0.00107 0.00000 0.00735 0.00735 1.91806 A26 1.91766 -0.00576 0.00000 -0.00758 -0.00772 1.90994 A27 1.91064 0.01048 0.00000 0.01438 0.01440 1.92504 A28 1.92435 0.00863 0.00000 0.01783 0.01781 1.94216 A29 1.87568 -0.00262 0.00000 -0.00834 -0.00833 1.86736 A30 1.92430 -0.01158 0.00000 -0.02336 -0.02335 1.90095 A31 1.91767 -0.00577 0.00000 -0.00909 -0.00921 1.90846 A32 1.91063 0.00070 0.00000 0.00646 0.00648 1.91711 A33 1.91071 0.01223 0.00000 0.01884 0.01869 1.92941 A34 1.92431 0.00845 0.00000 0.01633 0.01630 1.94061 A35 1.92436 -0.01436 0.00000 -0.02927 -0.02911 1.89524 A36 1.87566 -0.00097 0.00000 -0.00278 -0.00283 1.87282 A37 1.91065 0.01389 0.00000 0.06427 0.06144 1.97208 A38 1.91766 0.01670 0.00000 0.03463 0.03454 1.95220 A39 1.92434 -0.00158 0.00000 0.02216 0.01763 1.94196 A40 1.91767 0.01578 0.00000 0.03299 0.03289 1.95056 A41 1.91068 0.01401 0.00000 0.06455 0.06183 1.97251 A42 1.92436 -0.00133 0.00000 0.02188 0.01747 1.94183 A43 1.81727 0.01318 0.00000 0.02669 0.02647 1.84374 A44 1.91343 0.00511 0.00000 0.00608 0.00552 1.91895 A45 1.84435 0.00778 0.00000 0.02013 0.02072 1.86508 A46 1.58032 0.01587 0.00000 0.05996 0.06082 1.64114 A47 1.55245 0.01984 0.00000 0.06926 0.07011 1.62256 A48 2.17926 -0.01866 0.00000 -0.05193 -0.05522 2.12404 A49 2.14385 -0.01517 0.00000 -0.04477 -0.04817 2.09568 A50 1.91063 0.02081 0.00000 0.05120 0.04632 1.95695 D1 -1.03920 -0.00667 0.00000 -0.01451 -0.01463 -1.05384 D2 3.14105 -0.00925 0.00000 -0.02472 -0.02485 3.11619 D3 1.03806 -0.01568 0.00000 -0.04052 -0.04060 0.99746 D4 1.07643 0.00183 0.00000 0.00552 0.00548 1.08192 D5 -1.02650 -0.00075 0.00000 -0.00469 -0.00474 -1.03124 D6 -3.12949 -0.00719 0.00000 -0.02049 -0.02048 3.13322 D7 3.12833 0.00143 0.00000 0.00175 0.00170 3.13003 D8 1.02539 -0.00115 0.00000 -0.00847 -0.00852 1.01688 D9 -1.07759 -0.00759 0.00000 -0.02427 -0.02426 -1.10185 D10 0.00091 0.00012 0.00000 0.00042 0.00041 0.00132 D11 2.10837 0.00518 0.00000 0.01654 0.01658 2.12495 D12 -2.10649 0.00480 0.00000 0.01258 0.01258 -2.09391 D13 -2.10650 -0.00514 0.00000 -0.01634 -0.01639 -2.12289 D14 0.00096 -0.00008 0.00000 -0.00022 -0.00022 0.00074 D15 2.06928 -0.00046 0.00000 -0.00418 -0.00422 2.06506 D16 2.10836 -0.00469 0.00000 -0.01228 -0.01229 2.09607 D17 -2.06737 0.00037 0.00000 0.00384 0.00388 -2.06349 D18 0.00095 0.00000 0.00000 -0.00011 -0.00012 0.00084 D19 -1.07758 -0.00118 0.00000 -0.00870 -0.00848 -1.08606 D20 1.03812 0.00654 0.00000 0.01326 0.01339 1.05151 D21 -3.12947 -0.00475 0.00000 -0.01128 -0.01127 -3.14074 D22 1.02534 -0.00148 0.00000 -0.00850 -0.00846 1.01689 D23 3.14104 0.00624 0.00000 0.01346 0.01342 -3.12873 D24 -1.02655 -0.00505 0.00000 -0.01108 -0.01124 -1.03779 D25 3.12829 0.00221 0.00000 0.00054 0.00042 3.12871 D26 -1.03920 0.00993 0.00000 0.02250 0.02229 -1.01690 D27 1.07640 -0.00136 0.00000 -0.00204 -0.00236 1.07404 D28 -1.03907 0.00229 0.00000 0.01620 0.01675 -1.02232 D29 3.12841 -0.01496 0.00000 -0.07286 -0.07402 3.05440 D30 1.03819 0.00344 0.00000 0.00329 0.00403 1.04222 D31 -1.07751 -0.01382 0.00000 -0.08577 -0.08674 -1.16425 D32 3.14114 0.00294 0.00000 0.01137 0.01199 -3.13005 D33 1.02544 -0.01432 0.00000 -0.07769 -0.07877 0.94667 D34 1.03811 0.00650 0.00000 0.01424 0.01437 1.05248 D35 -1.07755 -0.00193 0.00000 -0.00545 -0.00540 -1.08296 D36 -3.12944 -0.00166 0.00000 -0.00199 -0.00194 -3.13138 D37 3.14108 0.00930 0.00000 0.02463 0.02475 -3.11736 D38 1.02541 0.00087 0.00000 0.00493 0.00498 1.03040 D39 -1.02647 0.00114 0.00000 0.00840 0.00845 -1.01803 D40 -1.03919 0.01588 0.00000 0.04065 0.04070 -0.99849 D41 3.12833 0.00745 0.00000 0.02096 0.02094 -3.13392 D42 1.07644 0.00771 0.00000 0.02443 0.02440 1.10084 D43 -1.03920 -0.00668 0.00000 -0.01231 -0.01241 -1.05160 D44 1.07641 0.00058 0.00000 0.00626 0.00605 1.08246 D45 3.12827 0.00695 0.00000 0.01766 0.01765 -3.13727 D46 3.14103 -0.00672 0.00000 -0.01355 -0.01349 3.12755 D47 -1.02654 0.00054 0.00000 0.00502 0.00497 -1.02158 D48 1.02531 0.00690 0.00000 0.01641 0.01657 1.04188 D49 1.03808 -0.01004 0.00000 -0.02137 -0.02113 1.01696 D50 -3.12949 -0.00278 0.00000 -0.00280 -0.00267 -3.13217 D51 -1.07764 0.00359 0.00000 0.00860 0.00893 -1.06871 D52 -3.12936 0.01526 0.00000 0.07385 0.07503 -3.05433 D53 1.03819 -0.00219 0.00000 -0.01641 -0.01698 1.02120 D54 1.07656 0.01385 0.00000 0.08567 0.08665 1.16321 D55 -1.03909 -0.00361 0.00000 -0.00459 -0.00537 -1.04445 D56 -1.02642 0.01480 0.00000 0.07930 0.08040 -0.94602 D57 3.14112 -0.00265 0.00000 -0.01097 -0.01162 3.12950 D58 0.00090 -0.00025 0.00000 -0.00114 -0.00115 -0.00025 D59 -2.10647 -0.00282 0.00000 -0.01377 -0.01370 -2.12017 D60 2.10841 0.00205 0.00000 -0.00231 -0.00205 2.10636 D61 2.10839 0.00289 0.00000 0.01454 0.01447 2.12287 D62 0.00102 0.00032 0.00000 0.00191 0.00193 0.00295 D63 -2.06728 0.00519 0.00000 0.01337 0.01358 -2.05370 D64 -2.10647 -0.00217 0.00000 0.00083 0.00056 -2.10592 D65 2.06934 -0.00473 0.00000 -0.01180 -0.01198 2.05735 D66 0.00104 0.00013 0.00000 -0.00034 -0.00034 0.00070 D67 -2.08351 0.00564 0.00000 0.01124 0.01142 -2.07209 D68 2.12595 0.00007 0.00000 -0.00071 -0.00053 2.12542 D69 0.02807 -0.00210 0.00000 -0.00373 -0.00379 0.02428 D70 2.08621 -0.00678 0.00000 -0.01441 -0.01466 2.07155 D71 -0.02546 0.00161 0.00000 0.00331 0.00339 -0.02207 D72 -2.12332 0.00027 0.00000 0.00215 0.00199 -2.12133 D73 0.00078 0.00024 0.00000 0.00053 0.00054 0.00132 D74 2.10825 0.02697 0.00000 0.11605 0.11616 2.22441 D75 -2.10662 -0.02678 0.00000 -0.11589 -0.11600 -2.22262 D76 0.00085 -0.00004 0.00000 -0.00036 -0.00037 0.00048 D77 0.04130 -0.00229 0.00000 -0.00436 -0.00459 0.03670 D78 -2.16848 0.01015 0.00000 0.02496 0.02573 -2.14276 D79 2.20418 -0.01048 0.00000 -0.02553 -0.02621 2.17797 D80 -0.04190 0.00265 0.00000 0.00469 0.00489 -0.03701 D81 1.73794 0.02108 0.00000 0.07523 0.07288 1.81082 D82 -1.77175 -0.02174 0.00000 -0.07871 -0.07633 -1.84809 Item Value Threshold Converged? Maximum Force 0.100869 0.000450 NO RMS Force 0.013190 0.000300 NO Maximum Displacement 0.143067 0.001800 NO RMS Displacement 0.029743 0.001200 NO Predicted change in Energy=-5.217297D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.471260 -0.426368 -0.005861 2 6 0 1.066152 -0.412019 0.003572 3 6 0 0.186881 1.991353 0.006976 4 6 0 -0.997485 1.011221 -0.002679 5 1 0 -0.841412 -0.986869 -0.895518 6 1 0 -0.840324 -0.964267 0.897943 7 1 0 -1.643933 1.203909 -0.890111 8 1 0 -1.624605 1.180593 0.903082 9 6 0 1.568821 0.319682 -1.259065 10 1 0 1.239847 -0.231706 -2.174876 11 6 0 1.042239 1.760663 -1.257567 12 1 0 0.432326 1.969180 -2.171747 13 1 0 -0.195665 3.042905 0.034864 14 1 0 1.451126 -1.462859 0.028035 15 6 0 1.063121 1.708596 1.215461 16 1 0 1.887365 2.436689 1.331212 17 6 0 1.554011 0.365009 1.214546 18 1 0 2.653195 0.339760 1.330245 19 8 0 2.153982 2.650264 -1.278095 20 8 0 3.003636 0.348637 -1.279666 21 6 0 3.466527 1.707723 -1.259182 22 1 0 3.867833 2.154827 -0.366761 23 1 0 3.868766 2.154389 -2.152826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537508 0.000000 3 C 2.505732 2.559166 0.000000 4 C 1.530877 2.506841 1.537359 0.000000 5 H 1.114748 2.185776 3.277451 2.194056 0.000000 6 H 1.114632 2.177046 3.253407 2.176780 1.793603 7 H 2.194280 3.279399 2.185569 1.114702 2.333147 8 H 2.176857 3.253568 2.177572 1.114617 2.923395 9 C 2.507796 1.543475 2.511394 2.939839 2.765586 10 H 2.769550 2.192788 3.288040 3.356927 2.557082 11 C 2.939482 2.512289 1.543996 2.509358 3.350844 12 H 3.353532 3.286922 2.192616 2.768916 3.462571 13 H 3.480441 3.678270 1.119322 2.184506 4.185891 14 H 2.184268 1.119404 3.678361 3.481050 2.516992 15 C 2.898970 2.442477 1.519271 2.493250 3.917782 16 H 3.943091 3.248408 2.200812 3.483329 4.911751 17 C 2.493470 1.519288 2.443822 2.899889 3.466698 18 H 3.483440 2.200895 3.249847 3.943984 4.350430 19 O 4.239828 3.493369 2.440299 3.774241 4.727313 20 O 3.781285 2.445228 3.505435 4.251903 4.088465 21 C 4.650949 3.442333 3.526993 4.689490 5.094253 22 H 5.061674 3.817756 3.703486 5.011158 5.685669 23 H 5.486856 4.369342 4.271722 5.441540 5.799492 6 7 8 9 10 6 H 0.000000 7 H 2.922996 0.000000 8 H 2.283757 1.793449 0.000000 9 C 3.479251 3.352577 3.951457 0.000000 10 H 3.782323 3.468112 4.435482 1.118464 0.000000 11 C 3.951646 2.767765 3.480940 1.534183 2.202281 12 H 4.432577 2.557163 3.782513 2.201239 2.344355 13 H 4.149448 2.516936 2.502775 3.493366 4.203181 14 H 2.501215 4.187366 4.148935 2.201802 2.532428 15 C 3.296683 3.466452 2.756853 2.882377 3.910293 16 H 4.381154 4.350183 3.754332 3.360464 4.453343 17 C 2.756819 3.919207 3.296329 2.474071 3.455858 18 H 3.753938 4.913456 4.380530 2.807276 3.822303 19 O 5.173572 4.082479 4.603823 2.402996 3.153667 20 O 4.608874 4.741639 5.184318 1.435255 2.061347 21 C 5.508328 5.148480 5.556337 2.351158 3.091599 22 H 5.787483 5.617624 5.720883 3.073991 3.983859 23 H 6.419403 5.734781 6.361130 3.074851 3.550374 11 12 13 14 15 11 C 0.000000 12 H 1.118570 0.000000 13 H 2.201574 2.533059 0.000000 14 H 3.494432 4.201891 4.797278 0.000000 15 C 2.473665 3.455284 2.181452 3.408615 0.000000 16 H 2.805891 3.821835 2.527257 4.134615 1.105846 17 C 2.884633 3.911333 3.409420 2.181626 1.430455 18 H 3.363170 4.455470 4.135337 2.527875 2.101244 19 O 1.424003 2.055867 2.720087 4.372387 2.880025 20 O 2.416895 3.167586 4.384358 2.720641 3.441039 21 C 2.424866 3.179231 4.107179 3.971317 3.449670 22 H 2.988793 3.885247 4.178756 4.368522 3.250993 23 H 2.990947 3.441480 4.700537 4.866787 4.406329 16 17 18 19 20 16 H 0.000000 17 C 2.101569 0.000000 18 H 2.232399 1.105545 0.000000 19 O 2.631574 3.434475 3.520097 0.000000 20 O 3.524585 2.884922 2.633348 2.453447 0.000000 21 C 3.120142 3.402930 3.039401 1.616019 1.435897 22 H 2.623892 3.325320 2.765798 2.003315 2.200580 23 H 4.017980 4.460848 4.111237 1.987846 2.184399 21 22 23 21 C 0.000000 22 H 1.075809 0.000000 23 H 1.076989 1.786065 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.083701 -0.777725 -0.483960 2 6 0 -0.755463 -1.280950 0.104664 3 6 0 -0.778348 1.278113 0.106186 4 6 0 -2.098094 0.753084 -0.482107 5 1 0 -2.219445 -1.178728 -1.515189 6 1 0 -2.929129 -1.162815 0.131962 7 1 0 -2.242114 1.154307 -1.512077 8 1 0 -2.950036 1.120843 0.135401 9 6 0 0.408398 -0.757232 -0.763358 10 1 0 0.321475 -1.163420 -1.801827 11 6 0 0.395412 0.776896 -0.762718 12 1 0 0.298502 1.180823 -1.801298 13 1 0 -0.797054 2.396984 0.131859 14 1 0 -0.755387 -2.400111 0.127980 15 6 0 -0.591996 0.713933 1.504456 16 1 0 0.296956 1.122323 2.020088 17 6 0 -0.580168 -0.716473 1.504262 18 1 0 0.314974 -1.110003 2.020096 19 8 0 1.636732 1.241153 -0.241783 20 8 0 1.664540 -1.212134 -0.238833 21 6 0 2.473263 -0.087745 0.140006 22 1 0 2.599993 0.195981 1.169959 23 1 0 3.315268 0.200242 -0.466620 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0430520 1.1596209 1.0333467 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.4668832315 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000761 0.001279 -0.001377 Ang= -0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.209828487692E-01 A.U. after 13 cycles NFock= 12 Conv=0.55D-08 -V/T= 0.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005168247 -0.008579910 -0.004180140 2 6 -0.001154906 -0.024273899 0.028561848 3 6 -0.018065281 0.016153884 0.029100906 4 6 -0.009589331 0.003303894 -0.003559823 5 1 0.000293272 0.001890971 0.005151633 6 1 0.001573955 0.000422669 -0.004168434 7 1 0.001522363 -0.001258653 0.005133316 8 1 0.001396377 0.000629366 -0.004249559 9 6 -0.011708891 -0.008550819 -0.006632711 10 1 0.006490723 -0.000250544 0.001419164 11 6 -0.006485193 0.010675329 -0.008084976 12 1 0.003319891 0.002715836 0.001552905 13 1 0.002552145 -0.002027889 -0.001325025 14 1 0.000565176 0.003083634 -0.001098485 15 6 0.056850691 -0.065780809 -0.042873936 16 1 -0.021098024 0.007105983 0.025234688 17 6 0.001028995 0.086920494 -0.042187069 18 1 -0.011691485 -0.018968294 0.025099932 19 8 0.033760275 -0.043132283 -0.000253207 20 8 0.021580435 0.028977605 -0.001030149 21 6 -0.068522147 0.047137785 -0.001738715 22 1 0.010561446 -0.018387136 0.013146354 23 1 0.011987761 -0.017807214 -0.013018518 ------------------------------------------------------------------- Cartesian Forces: Max 0.086920494 RMS 0.023222505 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051830752 RMS 0.008493164 Search for a local minimum. Step number 2 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.38D-02 DEPred=-5.22D-02 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 4.24D-01 DXNew= 5.0454D-01 1.2705D+00 Trust test= 1.03D+00 RLast= 4.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00490 0.00685 0.00773 0.00802 0.01750 Eigenvalues --- 0.02111 0.02615 0.02957 0.03261 0.03788 Eigenvalues --- 0.04444 0.04547 0.04661 0.04951 0.05025 Eigenvalues --- 0.05102 0.05233 0.05550 0.06537 0.06773 Eigenvalues --- 0.07076 0.07419 0.07675 0.07858 0.07886 Eigenvalues --- 0.08189 0.08484 0.08927 0.08943 0.09818 Eigenvalues --- 0.10491 0.11124 0.11266 0.12003 0.12707 Eigenvalues --- 0.16795 0.17223 0.19098 0.21586 0.25104 Eigenvalues --- 0.25955 0.27447 0.27853 0.27944 0.29501 Eigenvalues --- 0.29649 0.29859 0.30626 0.31388 0.31461 Eigenvalues --- 0.31503 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31582 0.32153 0.35667 0.37227 Eigenvalues --- 0.37380 0.39416 0.40789 RFO step: Lambda=-2.32224325D-02 EMin= 4.89651340D-03 Quartic linear search produced a step of 1.43060. Iteration 1 RMS(Cart)= 0.04762960 RMS(Int)= 0.02170445 Iteration 2 RMS(Cart)= 0.02043695 RMS(Int)= 0.00721966 Iteration 3 RMS(Cart)= 0.00075171 RMS(Int)= 0.00717295 Iteration 4 RMS(Cart)= 0.00000310 RMS(Int)= 0.00717295 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00717295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90547 0.00486 0.03048 -0.01889 0.01065 2.91612 R2 2.89294 0.00418 0.02144 -0.00009 0.01852 2.91146 R3 2.10657 -0.00516 -0.01372 -0.00947 -0.02319 2.08338 R4 2.10635 -0.00411 -0.01402 -0.00188 -0.01590 2.09045 R5 2.91675 0.00726 0.04661 -0.02638 0.01925 2.93600 R6 2.11537 -0.00272 -0.00434 -0.01034 -0.01469 2.10068 R7 2.87104 -0.00164 -0.01874 0.01092 -0.00539 2.86565 R8 2.90519 0.00477 0.03009 -0.01816 0.01094 2.91613 R9 2.91773 0.00814 0.04802 -0.02204 0.02498 2.94271 R10 2.11521 -0.00281 -0.00459 -0.01047 -0.01506 2.10015 R11 2.87101 -0.00164 -0.01881 0.01055 -0.00589 2.86512 R12 2.10648 -0.00519 -0.01383 -0.00945 -0.02328 2.08320 R13 2.10632 -0.00414 -0.01407 -0.00204 -0.01611 2.09021 R14 2.11359 -0.00295 -0.00366 -0.01303 -0.01668 2.09691 R15 2.89919 0.00309 0.03038 0.01165 0.03918 2.93837 R16 2.71224 0.00394 0.01421 -0.00041 0.01358 2.72582 R17 2.11379 -0.00257 -0.00338 -0.01102 -0.01441 2.09938 R18 2.69098 -0.00375 -0.01621 0.01494 -0.00099 2.68998 R19 2.08975 -0.00841 -0.03780 0.01271 -0.02508 2.06466 R20 2.70317 -0.05183 -0.25005 0.06261 -0.18164 2.52153 R21 2.08918 -0.00856 -0.03860 0.01313 -0.02548 2.06370 R22 3.05383 -0.04036 -0.15933 -0.11136 -0.27065 2.78319 R23 2.71345 -0.02385 -0.10557 0.02872 -0.07710 2.63635 R24 2.03298 0.00720 0.01570 0.01373 0.02943 2.06242 R25 2.03521 0.00789 0.01889 0.01209 0.03099 2.06620 A1 1.91234 -0.00220 -0.00762 0.01472 0.00630 1.91864 A2 1.91943 0.00150 0.01257 -0.00781 0.00476 1.92420 A3 1.90775 0.00003 -0.00419 -0.00476 -0.00884 1.89891 A4 1.93873 0.00458 0.02060 -0.00906 0.01170 1.95042 A5 1.91524 -0.00274 -0.01299 0.00538 -0.00751 1.90773 A6 1.86977 -0.00120 -0.00848 0.00116 -0.00729 1.86247 A7 1.90187 0.00043 -0.00236 -0.03417 -0.03648 1.86539 A8 1.91268 -0.00176 -0.00711 0.00796 0.00014 1.91282 A9 1.90790 0.00116 0.00614 0.00663 0.01242 1.92032 A10 1.92933 0.00216 0.01667 0.01143 0.02785 1.95718 A11 1.88074 -0.00614 -0.03259 -0.00656 -0.03817 1.84257 A12 1.93079 0.00407 0.01876 0.01372 0.03142 1.96220 A13 1.90328 0.00082 -0.00036 -0.03080 -0.03104 1.87223 A14 1.91326 -0.00173 -0.00631 0.00632 -0.00075 1.91250 A15 1.90780 0.00112 0.00609 0.00579 0.01166 1.91946 A16 1.92848 0.00197 0.01544 0.01018 0.02538 1.95386 A17 1.87984 -0.00635 -0.03397 -0.00630 -0.03930 1.84054 A18 1.93065 0.00410 0.01862 0.01393 0.03153 1.96218 A19 1.91122 -0.00237 -0.00920 0.01723 0.00719 1.91841 A20 1.93908 0.00464 0.02110 -0.00940 0.01187 1.95095 A21 1.91536 -0.00273 -0.01283 0.00442 -0.00828 1.90707 A22 1.91938 0.00150 0.01243 -0.00768 0.00479 1.92417 A23 1.90865 0.00018 -0.00286 -0.00613 -0.00890 1.89975 A24 1.86961 -0.00123 -0.00869 0.00108 -0.00759 1.86202 A25 1.91806 0.00037 0.01052 0.00251 0.01247 1.93054 A26 1.90994 -0.00201 -0.01104 0.01807 0.00617 1.91612 A27 1.92504 0.00652 0.02060 -0.00665 0.01388 1.93891 A28 1.94216 0.00528 0.02548 0.00960 0.03428 1.97644 A29 1.86736 -0.00105 -0.01191 0.00257 -0.00895 1.85841 A30 1.90095 -0.00904 -0.03340 -0.02701 -0.05989 1.84107 A31 1.90846 -0.00282 -0.01317 0.01079 -0.00298 1.90548 A32 1.91711 0.00023 0.00927 -0.00326 0.00593 1.92304 A33 1.92941 0.00722 0.02674 -0.00868 0.01767 1.94708 A34 1.94061 0.00485 0.02331 0.00124 0.02416 1.96477 A35 1.89524 -0.00919 -0.04165 -0.00302 -0.04382 1.85143 A36 1.87282 -0.00020 -0.00405 0.00256 -0.00149 1.87133 A37 1.97208 0.00735 0.08789 0.01207 0.06954 2.04163 A38 1.95220 0.00916 0.04942 -0.00069 0.04692 1.99913 A39 1.94196 0.00313 0.02522 0.12658 0.12171 2.06368 A40 1.95056 0.00883 0.04705 0.00234 0.04744 1.99800 A41 1.97251 0.00751 0.08845 0.01295 0.07076 2.04327 A42 1.94183 0.00318 0.02499 0.12744 0.12207 2.06390 A43 1.84374 0.01020 0.03787 0.01910 0.05621 1.89996 A44 1.91895 0.00310 0.00790 0.00493 0.01093 1.92988 A45 1.86508 0.00498 0.02965 0.00541 0.03632 1.90140 A46 1.64114 0.01551 0.08701 0.07994 0.16639 1.80754 A47 1.62256 0.01739 0.10030 0.07260 0.17180 1.79436 A48 2.12404 -0.01617 -0.07899 -0.04705 -0.14574 1.97830 A49 2.09568 -0.01414 -0.06891 -0.04690 -0.13624 1.95944 A50 1.95695 0.01360 0.06627 0.02253 0.04649 2.00345 D1 -1.05384 -0.00395 -0.02093 0.00849 -0.01343 -1.06726 D2 3.11619 -0.00578 -0.03556 0.01083 -0.02500 3.09119 D3 0.99746 -0.01043 -0.05808 -0.01526 -0.07238 0.92508 D4 1.08192 0.00130 0.00784 0.00175 0.00866 1.09057 D5 -1.03124 -0.00053 -0.00678 0.00410 -0.00292 -1.03416 D6 3.13322 -0.00518 -0.02930 -0.02200 -0.05030 3.08292 D7 3.13003 0.00074 0.00244 -0.00420 -0.00263 3.12741 D8 1.01688 -0.00109 -0.01219 -0.00185 -0.01420 1.00267 D9 -1.10185 -0.00574 -0.03471 -0.02795 -0.06158 -1.16343 D10 0.00132 0.00006 0.00058 -0.00153 -0.00097 0.00036 D11 2.12495 0.00338 0.02371 -0.00574 0.01803 2.14297 D12 -2.09391 0.00299 0.01800 -0.00740 0.01064 -2.08327 D13 -2.12289 -0.00336 -0.02345 0.00433 -0.01921 -2.14209 D14 0.00074 -0.00003 -0.00032 0.00011 -0.00021 0.00052 D15 2.06506 -0.00043 -0.00604 -0.00154 -0.00760 2.05747 D16 2.09607 -0.00297 -0.01758 0.00507 -0.01258 2.08349 D17 -2.06349 0.00036 0.00555 0.00085 0.00641 -2.05708 D18 0.00084 -0.00003 -0.00017 -0.00080 -0.00097 -0.00013 D19 -1.08606 -0.00140 -0.01214 -0.02802 -0.03854 -1.12460 D20 1.05151 0.00410 0.01915 -0.00263 0.01753 1.06904 D21 -3.14074 -0.00427 -0.01612 -0.02869 -0.04382 3.09863 D22 1.01689 -0.00196 -0.01210 -0.03289 -0.04498 0.97191 D23 -3.12873 0.00354 0.01919 -0.00750 0.01109 -3.11764 D24 -1.03779 -0.00483 -0.01608 -0.03355 -0.05026 -1.08805 D25 3.12871 0.00045 0.00060 -0.01338 -0.01448 3.11423 D26 -1.01690 0.00595 0.03189 0.01201 0.04159 -0.97532 D27 1.07404 -0.00242 -0.00338 -0.01404 -0.01977 1.05427 D28 -1.02232 0.00383 0.02396 0.02676 0.05249 -0.96982 D29 3.05440 -0.01383 -0.10589 -0.15832 -0.26761 2.78679 D30 1.04222 0.00149 0.00576 -0.01416 -0.00517 1.03705 D31 -1.16425 -0.01617 -0.12409 -0.19924 -0.32528 -1.48953 D32 -3.13005 0.00269 0.01716 0.00392 0.02302 -3.10703 D33 0.94667 -0.01496 -0.11269 -0.18116 -0.29709 0.64958 D34 1.05248 0.00391 0.02055 -0.00652 0.01499 1.06747 D35 -1.08296 -0.00130 -0.00773 -0.00109 -0.00791 -1.09086 D36 -3.13138 -0.00078 -0.00277 0.00570 0.00376 -3.12762 D37 -3.11736 0.00577 0.03541 -0.00934 0.02634 -3.09102 D38 1.03040 0.00056 0.00713 -0.00392 0.00344 1.03383 D39 -1.01803 0.00108 0.01209 0.00287 0.01510 -1.00293 D40 -0.99849 0.01044 0.05823 0.01547 0.07276 -0.92573 D41 -3.13392 0.00524 0.02995 0.02089 0.04986 -3.08407 D42 1.10084 0.00576 0.03491 0.02768 0.06152 1.16236 D43 -1.05160 -0.00359 -0.01775 0.01437 -0.00418 -1.05578 D44 1.08246 0.00075 0.00865 0.02082 0.02794 1.11040 D45 -3.13727 0.00507 0.02525 0.01664 0.04091 -3.09636 D46 3.12755 -0.00320 -0.01929 0.01989 0.00127 3.12882 D47 -1.02158 0.00114 0.00711 0.02633 0.03339 -0.98818 D48 1.04188 0.00546 0.02370 0.02216 0.04636 1.08824 D49 1.01696 -0.00540 -0.03023 0.00073 -0.02714 0.98981 D50 -3.13217 -0.00106 -0.00383 0.00718 0.00498 -3.12719 D51 -1.06871 0.00326 0.01277 0.00301 0.01794 -1.05077 D52 -3.05433 0.01402 0.10734 0.15789 0.26863 -2.78569 D53 1.02120 -0.00376 -0.02430 -0.02308 -0.04910 0.97210 D54 1.16321 0.01604 0.12396 0.19508 0.32092 1.48413 D55 -1.04445 -0.00174 -0.00768 0.01411 0.00319 -1.04126 D56 -0.94602 0.01518 0.11502 0.17828 0.29650 -0.64952 D57 3.12950 -0.00260 -0.01662 -0.00269 -0.02123 3.10827 D58 -0.00025 -0.00044 -0.00165 -0.00754 -0.00938 -0.00963 D59 -2.12017 -0.00199 -0.01959 -0.01148 -0.03087 -2.15104 D60 2.10636 0.00107 -0.00293 -0.01347 -0.01567 2.09070 D61 2.12287 0.00211 0.02071 0.01409 0.03468 2.15755 D62 0.00295 0.00057 0.00277 0.01015 0.01319 0.01614 D63 -2.05370 0.00363 0.01943 0.00815 0.02839 -2.02531 D64 -2.10592 -0.00165 0.00080 0.00618 0.00592 -2.09999 D65 2.05735 -0.00320 -0.01714 0.00223 -0.01557 2.04178 D66 0.00070 -0.00013 -0.00048 0.00024 -0.00037 0.00033 D67 -2.07209 0.00324 0.01634 0.00684 0.02334 -2.04875 D68 2.12542 -0.00023 -0.00076 0.00601 0.00587 2.13128 D69 0.02428 -0.00091 -0.00542 0.00806 0.00222 0.02650 D70 2.07155 -0.00402 -0.02097 -0.00234 -0.02381 2.04773 D71 -0.02207 0.00084 0.00485 -0.00844 -0.00329 -0.02536 D72 -2.12133 0.00029 0.00285 -0.00971 -0.00719 -2.12852 D73 0.00132 0.00002 0.00077 -0.00351 -0.00278 -0.00146 D74 2.22441 0.01963 0.16618 0.11757 0.29300 2.51742 D75 -2.22262 -0.01965 -0.16595 -0.12075 -0.29599 -2.51861 D76 0.00048 -0.00004 -0.00054 0.00032 -0.00021 0.00027 D77 0.03670 -0.00113 -0.00657 0.01330 0.00618 0.04288 D78 -2.14276 0.00847 0.03681 0.02935 0.07520 -2.06756 D79 2.17797 -0.00823 -0.03749 -0.00721 -0.05348 2.12449 D80 -0.03701 0.00118 0.00700 -0.01355 -0.00601 -0.04301 D81 1.81082 0.01662 0.10426 0.06912 0.14845 1.95927 D82 -1.84809 -0.01732 -0.10920 -0.08602 -0.17051 -2.01860 Item Value Threshold Converged? Maximum Force 0.051831 0.000450 NO RMS Force 0.008493 0.000300 NO Maximum Displacement 0.339918 0.001800 NO RMS Displacement 0.060070 0.001200 NO Predicted change in Energy=-6.967780D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.452786 -0.429127 -0.019221 2 6 0 1.090083 -0.416788 0.007055 3 6 0 0.186821 2.013127 0.014321 4 6 0 -0.989679 1.014970 -0.014597 5 1 0 -0.815005 -0.996874 -0.892100 6 1 0 -0.820410 -0.958845 0.879653 7 1 0 -1.637094 1.213469 -0.884484 8 1 0 -1.612100 1.170072 0.886498 9 6 0 1.557336 0.316521 -1.280502 10 1 0 1.261778 -0.254939 -2.184589 11 6 0 1.024922 1.777440 -1.276786 12 1 0 0.416971 2.012059 -2.176536 13 1 0 -0.206623 3.050988 0.070457 14 1 0 1.470485 -1.460144 0.056361 15 6 0 1.117023 1.684167 1.165511 16 1 0 1.779165 2.481577 1.511089 17 6 0 1.583012 0.433853 1.161617 18 1 0 2.605644 0.262236 1.504215 19 8 0 2.174496 2.616098 -1.314539 20 8 0 2.994714 0.430556 -1.320289 21 6 0 3.380748 1.771104 -1.305957 22 1 0 3.892045 2.064182 -0.387372 23 1 0 3.889594 2.065611 -2.227822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543142 0.000000 3 C 2.524842 2.592377 0.000000 4 C 1.540679 2.525037 1.543148 0.000000 5 H 1.102477 2.185026 3.299296 2.201826 0.000000 6 H 1.106220 2.169155 3.255139 2.173541 1.772169 7 H 2.202132 3.300011 2.184941 1.102384 2.358284 8 H 2.172964 3.254741 2.169690 1.106091 2.914520 9 C 2.487451 1.553664 2.536405 2.928760 2.739318 10 H 2.767470 2.204308 3.336894 3.374995 2.556173 11 C 2.938372 2.543055 1.557214 2.496617 3.351139 12 H 3.371925 3.334734 2.202913 2.765291 3.495886 13 H 3.489962 3.702828 1.111352 2.183066 4.204976 14 H 2.183502 1.111633 3.703130 3.490506 2.517471 15 C 2.886850 2.399325 1.516156 2.505729 3.892875 16 H 3.974374 3.337285 2.235021 3.484989 4.960307 17 C 2.506708 1.516437 2.399947 2.887892 3.466297 18 H 3.486092 2.235954 3.337081 3.974890 4.362170 19 O 4.225382 3.481517 2.465825 3.776965 4.708411 20 O 3.783793 2.471326 3.488549 4.233410 4.090826 21 C 4.603552 3.428997 3.464517 4.619522 5.043542 22 H 5.022916 3.763214 3.727284 5.007099 5.637476 23 H 5.473381 4.358239 4.329029 5.459810 5.770287 6 7 8 9 10 6 H 0.000000 7 H 2.915150 0.000000 8 H 2.271367 1.771690 0.000000 9 C 3.456371 3.341516 3.933162 0.000000 10 H 3.771016 3.499993 4.440879 1.109637 0.000000 11 C 3.942427 2.749235 3.464474 1.554916 2.238476 12 H 4.438206 2.554668 3.769384 2.231179 2.419307 13 H 4.136459 2.516869 2.485786 3.523344 4.262697 14 H 2.485419 4.206001 4.136362 2.225148 2.553024 15 C 3.289510 3.465429 2.791103 2.836779 3.873533 16 H 4.358096 4.360927 3.689287 3.539725 4.627552 17 C 2.792051 3.894022 3.290357 2.445071 3.431431 18 H 3.690388 4.961003 4.358338 2.975995 3.959889 19 O 5.154042 4.084180 4.612360 2.381197 3.135745 20 O 4.617938 4.717682 5.161349 1.442443 2.054260 21 C 5.466190 5.066294 5.486040 2.332657 3.060536 22 H 5.740320 5.616245 5.719947 3.050060 3.940383 23 H 6.402177 5.751085 6.385109 3.065315 3.506029 11 12 13 14 15 11 C 0.000000 12 H 1.110946 0.000000 13 H 2.225688 2.552885 0.000000 14 H 3.529555 4.260507 4.812816 0.000000 15 C 2.445812 3.430287 2.195309 3.352886 0.000000 16 H 2.972698 3.959116 2.518531 4.212918 1.092574 17 C 2.839454 3.872164 3.353031 2.195786 1.334334 18 H 3.539561 4.626025 4.212083 2.520210 2.086289 19 O 1.423479 2.048608 2.788739 4.357838 2.852611 20 O 2.386644 3.143099 4.364561 2.791628 3.358045 21 C 2.356015 3.098377 4.049920 3.993241 3.352635 22 H 3.015571 3.908959 4.240574 4.299038 3.202594 23 H 3.032138 3.473415 4.799172 4.847734 4.398564 16 17 18 19 20 16 H 0.000000 17 C 2.086571 0.000000 18 H 2.368246 1.092064 0.000000 19 O 2.856318 3.353117 3.697557 0.000000 20 O 3.701479 2.855305 2.856139 2.334392 0.000000 21 C 3.317467 3.333019 3.282459 1.472798 1.395097 22 H 2.870999 3.223194 2.912034 2.028355 2.084291 23 H 4.313513 4.412624 4.339216 2.019576 2.073121 21 22 23 21 C 0.000000 22 H 1.091383 0.000000 23 H 1.093387 1.840452 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.078302 -0.776479 -0.501481 2 6 0 -0.765434 -1.297317 0.120125 3 6 0 -0.776741 1.295035 0.122695 4 6 0 -2.085221 0.764183 -0.499708 5 1 0 -2.207571 -1.184445 -1.517507 6 1 0 -2.929266 -1.146703 0.100614 7 1 0 -2.218654 1.173811 -1.514424 8 1 0 -2.939641 1.124639 0.103180 9 6 0 0.394730 -0.770431 -0.768853 10 1 0 0.334157 -1.204889 -1.788103 11 6 0 0.397308 0.784475 -0.763790 12 1 0 0.321283 1.214382 -1.785358 13 1 0 -0.809932 2.404918 0.169175 14 1 0 -0.788515 -2.407847 0.163930 15 6 0 -0.558193 0.665404 1.484507 16 1 0 0.116850 1.185370 2.168370 17 6 0 -0.551272 -0.668912 1.483512 18 1 0 0.128552 -1.182846 2.166383 19 8 0 1.660015 1.174910 -0.235187 20 8 0 1.676532 -1.159423 -0.233771 21 6 0 2.422535 -0.034436 0.118620 22 1 0 2.574123 0.064294 1.194906 23 1 0 3.329776 0.066288 -0.483262 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0750834 1.1675252 1.0490867 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.7832297480 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000465 0.001902 0.001571 Ang= -0.29 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.835550604006E-01 A.U. after 13 cycles NFock= 12 Conv=0.93D-08 -V/T= 0.9978 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001818015 -0.000881461 0.000864642 2 6 -0.000671074 -0.009524108 0.011369156 3 6 -0.007011246 0.006571440 0.011584120 4 6 -0.001599567 -0.000412605 0.000795216 5 1 -0.001179150 0.000442841 0.000068284 6 1 -0.000286349 -0.001357128 -0.000446077 7 1 -0.000534366 -0.001120601 -0.000003216 8 1 -0.001118082 0.000915952 -0.000403225 9 6 -0.007877467 -0.004045309 -0.003241181 10 1 0.003808016 0.000598390 -0.000147580 11 6 -0.013187528 -0.003961502 -0.003164582 12 1 0.002903948 0.002000105 -0.000158969 13 1 0.003396663 -0.000175505 -0.001221123 14 1 0.002446499 0.002428092 -0.001177407 15 6 0.015772801 0.019225632 -0.021442053 16 1 -0.016465154 0.004607166 0.014956519 17 6 0.024055437 -0.004117133 -0.021411267 18 1 -0.009312431 -0.014424800 0.014864652 19 8 0.007011650 -0.003823356 -0.001290293 20 8 -0.001008304 -0.019206339 -0.001524429 21 6 -0.008145110 0.038118663 0.000549061 22 1 0.005208585 -0.006069190 0.004783500 23 1 0.005610246 -0.005789244 -0.004203747 ------------------------------------------------------------------- Cartesian Forces: Max 0.038118663 RMS 0.009399133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022872087 RMS 0.003925909 Search for a local minimum. Step number 3 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.26D-02 DEPred=-6.97D-02 R= 8.98D-01 TightC=F SS= 1.41D+00 RLast= 1.05D+00 DXNew= 8.4853D-01 3.1521D+00 Trust test= 8.98D-01 RLast= 1.05D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00490 0.00663 0.00685 0.00792 0.01254 Eigenvalues --- 0.01600 0.02081 0.02940 0.03283 0.03704 Eigenvalues --- 0.04317 0.04481 0.04639 0.04942 0.05023 Eigenvalues --- 0.05095 0.05161 0.05601 0.06713 0.06922 Eigenvalues --- 0.07492 0.07678 0.07937 0.08003 0.08011 Eigenvalues --- 0.08563 0.08762 0.08873 0.09829 0.10176 Eigenvalues --- 0.10614 0.11381 0.11927 0.12159 0.13905 Eigenvalues --- 0.16908 0.17630 0.19148 0.21718 0.25011 Eigenvalues --- 0.25848 0.27309 0.27680 0.27946 0.29443 Eigenvalues --- 0.29831 0.30146 0.31190 0.31361 0.31461 Eigenvalues --- 0.31518 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31609 0.32099 0.36726 0.37229 Eigenvalues --- 0.38225 0.40209 0.45138 RFO step: Lambda=-2.30530505D-02 EMin= 4.89959181D-03 Quartic linear search produced a step of 0.35940. Iteration 1 RMS(Cart)= 0.04248643 RMS(Int)= 0.02354744 Iteration 2 RMS(Cart)= 0.01955606 RMS(Int)= 0.00558342 Iteration 3 RMS(Cart)= 0.00084799 RMS(Int)= 0.00550386 Iteration 4 RMS(Cart)= 0.00000239 RMS(Int)= 0.00550386 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00550386 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91612 0.00390 0.00383 0.01325 0.01621 2.93233 R2 2.91146 0.00197 0.00666 0.00381 0.00803 2.91949 R3 2.08338 0.00011 -0.00833 0.00758 -0.00076 2.08262 R4 2.09045 0.00038 -0.00571 0.00608 0.00036 2.09082 R5 2.93600 0.00401 0.00692 0.01084 0.01669 2.95269 R6 2.10068 -0.00149 -0.00528 -0.00060 -0.00588 2.09480 R7 2.86565 -0.00108 -0.00194 -0.00382 -0.00341 2.86225 R8 2.91613 0.00361 0.00393 0.01194 0.01502 2.93115 R9 2.94271 0.00390 0.00898 0.00844 0.01630 2.95901 R10 2.10015 -0.00143 -0.00541 -0.00025 -0.00566 2.09449 R11 2.86512 -0.00106 -0.00212 -0.00347 -0.00323 2.86189 R12 2.08320 0.00011 -0.00837 0.00764 -0.00073 2.08247 R13 2.09021 0.00043 -0.00579 0.00632 0.00053 2.09073 R14 2.09691 -0.00120 -0.00600 0.00117 -0.00482 2.09209 R15 2.93837 0.00744 0.01408 0.01849 0.02959 2.96796 R16 2.72582 0.00197 0.00488 0.00252 0.00742 2.73324 R17 2.09938 -0.00104 -0.00518 0.00100 -0.00417 2.09521 R18 2.68998 0.00706 -0.00036 0.01971 0.01947 2.70945 R19 2.06466 -0.00189 -0.00901 -0.00013 -0.00914 2.05553 R20 2.52153 0.02287 -0.06528 0.13421 0.07459 2.59611 R21 2.06370 -0.00179 -0.00916 0.00031 -0.00885 2.05485 R22 2.78319 -0.00393 -0.09727 0.06222 -0.03522 2.74797 R23 2.63635 0.01980 -0.02771 0.08315 0.05521 2.69156 R24 2.06242 0.00484 0.01058 0.00576 0.01633 2.07875 R25 2.06620 0.00460 0.01114 0.00466 0.01580 2.08200 A1 1.91864 0.00161 0.00226 0.00906 0.01084 1.92948 A2 1.92420 0.00029 0.00171 0.00240 0.00426 1.92845 A3 1.89891 -0.00065 -0.00318 0.00171 -0.00138 1.89753 A4 1.95042 -0.00112 0.00420 -0.01403 -0.01014 1.94029 A5 1.90773 -0.00002 -0.00270 0.00556 0.00336 1.91109 A6 1.86247 -0.00018 -0.00262 -0.00473 -0.00742 1.85506 A7 1.86539 -0.00294 -0.01311 -0.00410 -0.01714 1.84825 A8 1.91282 0.00086 0.00005 0.00840 0.00817 1.92098 A9 1.92032 0.00115 0.00446 -0.00790 -0.00280 1.91752 A10 1.95718 0.00142 0.01001 0.00367 0.01284 1.97002 A11 1.84257 0.00077 -0.01372 0.01024 -0.00184 1.84074 A12 1.96220 -0.00134 0.01129 -0.01038 -0.00071 1.96149 A13 1.87223 -0.00301 -0.01116 -0.00703 -0.01811 1.85412 A14 1.91250 0.00085 -0.00027 0.00863 0.00806 1.92056 A15 1.91946 0.00121 0.00419 -0.00689 -0.00202 1.91744 A16 1.95386 0.00143 0.00912 0.00445 0.01276 1.96662 A17 1.84054 0.00075 -0.01412 0.01034 -0.00217 1.83838 A18 1.96218 -0.00131 0.01133 -0.00975 -0.00004 1.96214 A19 1.91841 0.00179 0.00258 0.00943 0.01154 1.92995 A20 1.95095 -0.00121 0.00427 -0.01450 -0.01056 1.94039 A21 1.90707 -0.00001 -0.00298 0.00623 0.00376 1.91083 A22 1.92417 0.00025 0.00172 0.00202 0.00388 1.92805 A23 1.89975 -0.00077 -0.00320 0.00111 -0.00202 1.89773 A24 1.86202 -0.00012 -0.00273 -0.00431 -0.00710 1.85492 A25 1.93054 0.00092 0.00448 0.01025 0.01440 1.94494 A26 1.91612 0.00059 0.00222 0.00473 0.00654 1.92266 A27 1.93891 -0.00030 0.00499 -0.01114 -0.00611 1.93280 A28 1.97644 -0.00037 0.01232 -0.00552 0.00614 1.98258 A29 1.85841 -0.00083 -0.00322 -0.01509 -0.01818 1.84022 A30 1.84107 -0.00012 -0.02152 0.01581 -0.00520 1.83586 A31 1.90548 0.00078 -0.00107 0.00906 0.00770 1.91318 A32 1.92304 0.00080 0.00213 0.01184 0.01381 1.93685 A33 1.94708 -0.00051 0.00635 -0.01371 -0.00750 1.93958 A34 1.96477 -0.00037 0.00868 -0.00094 0.00714 1.97192 A35 1.85143 -0.00011 -0.01575 0.00948 -0.00565 1.84578 A36 1.87133 -0.00068 -0.00054 -0.01682 -0.01725 1.85409 A37 2.04163 0.00124 0.02499 0.04794 0.04116 2.08278 A38 1.99913 -0.00161 0.01686 -0.01304 0.00150 2.00062 A39 2.06368 0.00623 0.04374 0.07675 0.09132 2.15500 A40 1.99800 -0.00150 0.01705 -0.01308 0.00172 1.99972 A41 2.04327 0.00108 0.02543 0.04611 0.03982 2.08309 A42 2.06390 0.00623 0.04387 0.07661 0.09146 2.15536 A43 1.89996 0.00317 0.02020 -0.00304 0.01667 1.91663 A44 1.92988 -0.00084 0.00393 -0.00532 -0.00211 1.92777 A45 1.90140 -0.00214 0.01305 -0.01753 -0.00451 1.89689 A46 1.80754 0.00775 0.05980 0.01076 0.06866 1.87619 A47 1.79436 0.00740 0.06175 0.00891 0.06857 1.86294 A48 1.97830 -0.00583 -0.05238 0.00185 -0.05643 1.92187 A49 1.95944 -0.00584 -0.04896 0.00102 -0.05411 1.90533 A50 2.00345 0.00119 0.01671 -0.00480 -0.00609 1.99735 D1 -1.06726 0.00001 -0.00483 0.00988 0.00436 -1.06291 D2 3.09119 -0.00041 -0.00899 0.00308 -0.00538 3.08581 D3 0.92508 -0.00008 -0.02601 0.01580 -0.00815 0.91693 D4 1.09057 -0.00010 0.00311 -0.00002 0.00189 1.09247 D5 -1.03416 -0.00053 -0.00105 -0.00682 -0.00784 -1.04200 D6 3.08292 -0.00020 -0.01808 0.00589 -0.01062 3.07230 D7 3.12741 -0.00053 -0.00094 -0.00337 -0.00546 3.12195 D8 1.00267 -0.00095 -0.00510 -0.01016 -0.01519 0.98748 D9 -1.16343 -0.00063 -0.02213 0.00255 -0.01797 -1.18140 D10 0.00036 -0.00003 -0.00035 0.00013 -0.00023 0.00013 D11 2.14297 0.00073 0.00648 -0.00059 0.00557 2.14855 D12 -2.08327 -0.00017 0.00382 -0.01075 -0.00717 -2.09044 D13 -2.14209 -0.00078 -0.00690 0.00029 -0.00630 -2.14839 D14 0.00052 -0.00002 -0.00008 -0.00042 -0.00050 0.00003 D15 2.05747 -0.00091 -0.00273 -0.01058 -0.01324 2.04423 D16 2.08349 0.00014 -0.00452 0.01112 0.00683 2.09032 D17 -2.05708 0.00090 0.00231 0.01040 0.01263 -2.04445 D18 -0.00013 0.00000 -0.00035 0.00024 -0.00011 -0.00024 D19 -1.12460 -0.00132 -0.01385 -0.01857 -0.03133 -1.15593 D20 1.06904 -0.00072 0.00630 -0.01495 -0.00791 1.06113 D21 3.09863 -0.00069 -0.01575 0.00070 -0.01394 3.08469 D22 0.97191 -0.00133 -0.01617 -0.00875 -0.02497 0.94693 D23 -3.11764 -0.00073 0.00399 -0.00512 -0.00155 -3.11919 D24 -1.08805 -0.00070 -0.01806 0.01052 -0.00759 -1.09564 D25 3.11423 -0.00163 -0.00521 -0.01256 -0.01940 3.09483 D26 -0.97532 -0.00103 0.01495 -0.00893 0.00402 -0.97130 D27 1.05427 -0.00100 -0.00710 0.00671 -0.00201 1.05226 D28 -0.96982 0.00200 0.01887 -0.00530 0.01298 -0.95684 D29 2.78679 -0.00908 -0.09618 -0.19936 -0.29543 2.49135 D30 1.03705 -0.00047 -0.00186 -0.00841 -0.00922 1.02782 D31 -1.48953 -0.01155 -0.11690 -0.20247 -0.31764 -1.80716 D32 -3.10703 0.00100 0.00827 -0.00320 0.00499 -3.10203 D33 0.64958 -0.01009 -0.10677 -0.19726 -0.30342 0.34616 D34 1.06747 -0.00003 0.00539 -0.01026 -0.00419 1.06328 D35 -1.09086 0.00011 -0.00284 0.00025 -0.00141 -1.09227 D36 -3.12762 0.00056 0.00135 0.00366 0.00614 -3.12147 D37 -3.09102 0.00036 0.00946 -0.00411 0.00484 -3.08618 D38 1.03383 0.00049 0.00123 0.00641 0.00762 1.04145 D39 -1.00293 0.00095 0.00543 0.00982 0.01517 -0.98775 D40 -0.92573 0.00010 0.02615 -0.01518 0.00892 -0.91682 D41 -3.08407 0.00023 0.01792 -0.00466 0.01169 -3.07237 D42 1.16236 0.00069 0.02211 -0.00125 0.01925 1.18161 D43 -1.05578 0.00067 -0.00150 0.00830 0.00614 -1.04964 D44 1.11040 0.00127 0.01004 0.02120 0.03015 1.14056 D45 -3.09636 0.00062 0.01470 -0.00084 0.01276 -3.08360 D46 3.12882 0.00073 0.00046 -0.00042 0.00051 3.12933 D47 -0.98818 0.00132 0.01200 0.01247 0.02452 -0.96367 D48 1.08824 0.00068 0.01666 -0.00957 0.00713 1.09537 D49 0.98981 0.00101 -0.00975 0.00217 -0.00554 0.98427 D50 -3.12719 0.00161 0.00179 0.01506 0.01847 -3.10872 D51 -1.05077 0.00096 0.00645 -0.00698 0.00108 -1.04969 D52 -2.78569 0.00904 0.09654 0.19834 0.29485 -2.49085 D53 0.97210 -0.00208 -0.01765 0.00159 -0.01547 0.95664 D54 1.48413 0.01157 0.11534 0.20432 0.31799 1.80212 D55 -1.04126 0.00045 0.00115 0.00757 0.00768 -1.03358 D56 -0.64952 0.01009 0.10656 0.19772 0.30373 -0.34580 D57 3.10827 -0.00103 -0.00763 0.00097 -0.00659 3.10169 D58 -0.00963 0.00003 -0.00337 0.00459 0.00118 -0.00845 D59 -2.15104 -0.00130 -0.01109 -0.01641 -0.02733 -2.17837 D60 2.09070 -0.00022 -0.00563 -0.00140 -0.00684 2.08385 D61 2.15755 0.00141 0.01246 0.01759 0.02991 2.18746 D62 0.01614 0.00008 0.00474 -0.00340 0.00141 0.01755 D63 -2.02531 0.00116 0.01020 0.01161 0.02189 -2.00342 D64 -2.09999 0.00014 0.00213 0.00625 0.00799 -2.09200 D65 2.04178 -0.00119 -0.00560 -0.01475 -0.02051 2.02127 D66 0.00033 -0.00010 -0.00013 0.00026 -0.00003 0.00030 D67 -2.04875 -0.00009 0.00839 -0.00163 0.00661 -2.04214 D68 2.13128 -0.00053 0.00211 0.00167 0.00378 2.13506 D69 0.02650 0.00038 0.00080 0.00751 0.00814 0.03464 D70 2.04773 0.00015 -0.00856 0.00152 -0.00713 2.04061 D71 -0.02536 -0.00045 -0.00118 -0.00770 -0.00892 -0.03428 D72 -2.12852 0.00039 -0.00258 -0.00292 -0.00556 -2.13407 D73 -0.00146 0.00005 -0.00100 0.00265 0.00166 0.00020 D74 2.51742 0.00931 0.10530 0.18726 0.30344 2.82085 D75 -2.51861 -0.00930 -0.10638 -0.18544 -0.30262 -2.82123 D76 0.00027 -0.00004 -0.00007 -0.00083 -0.00084 -0.00057 D77 0.04288 0.00060 0.00222 0.01196 0.01413 0.05701 D78 -2.06756 0.00421 0.02703 0.01247 0.04482 -2.02274 D79 2.12449 -0.00323 -0.01922 0.00983 -0.01460 2.10990 D80 -0.04301 -0.00064 -0.00216 -0.01188 -0.01396 -0.05698 D81 1.95927 0.00420 0.05335 -0.00865 0.03465 1.99392 D82 -2.01860 -0.00514 -0.06128 -0.01285 -0.06412 -2.08272 Item Value Threshold Converged? Maximum Force 0.022872 0.000450 NO RMS Force 0.003926 0.000300 NO Maximum Displacement 0.341019 0.001800 NO RMS Displacement 0.059375 0.001200 NO Predicted change in Energy=-2.592196D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.433700 -0.425814 -0.010441 2 6 0 1.117997 -0.427496 -0.002056 3 6 0 0.194896 2.040321 0.006920 4 6 0 -0.974497 1.021360 -0.005064 5 1 0 -0.815453 -0.990141 -0.876682 6 1 0 -0.794258 -0.958118 0.890004 7 1 0 -1.634878 1.202756 -0.868424 8 1 0 -1.593715 1.180532 0.897868 9 6 0 1.553843 0.310394 -1.308558 10 1 0 1.269444 -0.263587 -2.211499 11 6 0 1.011870 1.784489 -1.304170 12 1 0 0.407648 2.026250 -2.201815 13 1 0 -0.202064 3.073326 0.068370 14 1 0 1.496888 -1.467847 0.052083 15 6 0 1.146086 1.718603 1.140628 16 1 0 1.613023 2.532009 1.691548 17 6 0 1.627486 0.431913 1.136344 18 1 0 2.514825 0.121401 1.682798 19 8 0 2.171393 2.625775 -1.363079 20 8 0 2.993429 0.436149 -1.369886 21 6 0 3.374183 1.808560 -1.356304 22 1 0 3.925476 2.039087 -0.432728 23 1 0 3.921218 2.041390 -2.283874 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551721 0.000000 3 C 2.545046 2.634828 0.000000 4 C 1.544928 2.545137 1.551099 0.000000 5 H 1.102077 2.195397 3.314402 2.197987 0.000000 6 H 1.106413 2.175787 3.278552 2.179900 1.767103 7 H 2.198000 3.314609 2.194497 1.101997 2.341009 8 H 2.179680 3.278566 2.175352 1.106369 2.909732 9 C 2.485445 1.562495 2.563175 2.932077 2.737055 10 H 2.787772 2.220684 3.374022 3.399223 2.580002 11 C 2.940892 2.568977 1.565839 2.493130 3.349690 12 H 3.394496 3.371113 2.219002 2.783135 3.514337 13 H 3.507683 3.742095 1.108355 2.193766 4.216767 14 H 2.194746 1.108521 3.742254 3.508156 2.537267 15 C 2.901587 2.431514 1.514449 2.509109 3.905697 16 H 3.979266 3.445579 2.256283 3.443227 4.989874 17 C 2.509841 1.514635 2.432054 2.901823 3.470225 18 H 3.443879 2.256358 3.445706 3.979218 4.344792 19 O 4.234186 3.504923 2.475114 3.783513 4.715153 20 O 3.786329 2.476709 3.507242 4.236703 4.096966 21 C 4.615598 3.453159 3.466981 4.621315 5.061206 22 H 5.025582 3.761841 3.756396 5.022788 5.643555 23 H 5.497354 4.377230 4.374153 5.495586 5.797104 6 7 8 9 10 6 H 0.000000 7 H 2.909998 0.000000 8 H 2.283203 1.766911 0.000000 9 C 3.457799 3.340355 3.941139 0.000000 10 H 3.789533 3.519815 4.466690 1.107086 0.000000 11 C 3.949480 2.744734 3.464507 1.570577 2.254819 12 H 4.462104 2.574487 3.785331 2.248518 2.446659 13 H 4.156719 2.535659 2.491471 3.551469 4.300944 14 H 2.492244 4.217512 4.157052 2.239805 2.574058 15 C 3.315506 3.469315 2.802670 2.854440 3.896287 16 H 4.314911 4.343872 3.569256 3.733592 4.813230 17 C 2.803161 3.905933 3.315635 2.449027 3.438018 18 H 3.569862 4.989799 4.314855 3.147605 4.106670 19 O 5.168728 4.093576 4.623488 2.396941 3.143523 20 O 4.625760 4.718090 5.170948 1.446369 2.042074 21 C 5.484186 5.069094 5.491422 2.358054 3.074911 22 H 5.745324 5.639753 5.741870 3.062695 3.939650 23 H 6.426995 5.794567 6.424877 3.090639 3.514265 11 12 13 14 15 11 C 0.000000 12 H 1.108738 0.000000 13 H 2.240223 2.573296 0.000000 14 H 3.557015 4.298280 4.848603 0.000000 15 C 2.449365 3.436839 2.191465 3.385477 0.000000 16 H 3.145552 4.106945 2.494448 4.324371 1.087737 17 C 2.857368 3.895282 3.385983 2.191293 1.373804 18 H 3.734530 4.812366 4.324549 2.494221 2.172200 19 O 1.433780 2.042965 2.807605 4.383535 2.853552 20 O 2.397690 3.147506 4.385710 2.808350 3.370467 21 C 2.363010 3.092347 4.052020 4.030215 3.347712 22 H 3.051775 3.937632 4.284546 4.293212 3.209855 23 H 3.080604 3.514561 4.857921 4.863005 4.419589 16 17 18 19 20 16 H 0.000000 17 C 2.172294 0.000000 18 H 2.573782 1.087382 0.000000 19 O 3.106656 3.369863 3.958181 0.000000 20 O 3.958602 2.854296 3.105963 2.338857 0.000000 21 C 3.593670 3.340568 3.580662 1.454163 1.424314 22 H 3.178515 3.213371 3.184793 2.070401 2.077592 23 H 4.623035 4.421483 4.625882 2.061858 2.067115 21 22 23 21 C 0.000000 22 H 1.100027 0.000000 23 H 1.101746 1.851152 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.072383 -0.775049 -0.520011 2 6 0 -0.765183 -1.318188 0.115651 3 6 0 -0.770984 1.316631 0.119123 4 6 0 -2.075389 0.769874 -0.517660 5 1 0 -2.199008 -1.171747 -1.540388 6 1 0 -2.933662 -1.146896 0.066572 7 1 0 -2.203575 1.169254 -1.536709 8 1 0 -2.938289 1.136300 0.069867 9 6 0 0.399843 -0.780476 -0.775960 10 1 0 0.368290 -1.220246 -1.791463 11 6 0 0.404759 0.790085 -0.770950 12 1 0 0.357868 1.226390 -1.789154 13 1 0 -0.807242 2.423300 0.168340 14 1 0 -0.796412 -2.425287 0.162282 15 6 0 -0.557989 0.684598 1.478801 16 1 0 -0.144708 1.284581 2.286509 17 6 0 -0.555045 -0.689201 1.477392 18 1 0 -0.138964 -1.289193 2.283175 19 8 0 1.675398 1.173695 -0.228691 20 8 0 1.682576 -1.165150 -0.229515 21 6 0 2.431262 -0.011918 0.142229 22 1 0 2.571157 0.012872 1.233043 23 1 0 3.367409 0.014169 -0.438109 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0350172 1.1604588 1.0397980 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.0409290967 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000264 0.006081 0.000824 Ang= -0.70 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.104036063906 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 0.9972 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000848866 0.001161160 0.002664645 2 6 -0.001151467 0.005304671 0.003203398 3 6 0.003302088 -0.004199508 0.003068736 4 6 0.001554314 -0.000396339 0.002429548 5 1 0.000023198 0.000265644 -0.000252868 6 1 0.000052260 -0.000490083 -0.000466783 7 1 0.000161995 -0.000212714 -0.000315750 8 1 -0.000298652 0.000429687 -0.000433296 9 6 -0.003563671 0.002469423 0.000734988 10 1 0.001435255 0.000792195 0.000385186 11 6 -0.006923419 -0.007708395 0.001167849 12 1 0.002161643 0.000857586 0.000518607 13 1 0.003069431 -0.000152899 -0.002154437 14 1 0.002193239 0.002204213 -0.002236966 15 6 0.022086280 -0.028822374 -0.007724250 16 1 -0.009885685 -0.004206995 0.003836502 17 6 -0.002398071 0.036409106 -0.007741304 18 1 -0.010135432 -0.003400261 0.003908086 19 8 0.005398711 -0.003716526 -0.001412326 20 8 -0.003238385 -0.004957523 -0.001228750 21 6 -0.003272596 0.012342186 0.001400372 22 1 -0.000817834 -0.002072374 0.000639361 23 1 -0.000602067 -0.001899882 0.000009452 ------------------------------------------------------------------- Cartesian Forces: Max 0.036409106 RMS 0.007169745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032090610 RMS 0.003268795 Search for a local minimum. Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.05D-02 DEPred=-2.59D-02 R= 7.90D-01 TightC=F SS= 1.41D+00 RLast= 9.02D-01 DXNew= 1.4270D+00 2.7075D+00 Trust test= 7.90D-01 RLast= 9.02D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00484 0.00547 0.00673 0.00785 0.01192 Eigenvalues --- 0.01483 0.02039 0.02886 0.03284 0.03684 Eigenvalues --- 0.04228 0.04455 0.04637 0.04909 0.04946 Eigenvalues --- 0.05065 0.05208 0.05598 0.06849 0.06906 Eigenvalues --- 0.07155 0.07769 0.07836 0.08049 0.08104 Eigenvalues --- 0.08429 0.08828 0.08878 0.09716 0.10077 Eigenvalues --- 0.10795 0.11941 0.12197 0.14135 0.15268 Eigenvalues --- 0.16774 0.17689 0.18977 0.21784 0.24975 Eigenvalues --- 0.25829 0.27261 0.27675 0.27918 0.29429 Eigenvalues --- 0.29850 0.30213 0.31205 0.31461 0.31505 Eigenvalues --- 0.31571 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31582 0.31766 0.33403 0.36750 0.37231 Eigenvalues --- 0.38869 0.40394 0.53470 RFO step: Lambda=-1.29847111D-02 EMin= 4.83812180D-03 Quartic linear search produced a step of 0.42162. Iteration 1 RMS(Cart)= 0.04223823 RMS(Int)= 0.01213534 Iteration 2 RMS(Cart)= 0.00977210 RMS(Int)= 0.00366615 Iteration 3 RMS(Cart)= 0.00022305 RMS(Int)= 0.00365746 Iteration 4 RMS(Cart)= 0.00000094 RMS(Int)= 0.00365746 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93233 -0.00320 0.00683 -0.01226 -0.00590 2.92642 R2 2.91949 -0.00635 0.00339 -0.01332 -0.01132 2.90817 R3 2.08262 0.00005 -0.00032 0.00005 -0.00027 2.08235 R4 2.09082 -0.00016 0.00015 0.00004 0.00020 2.09101 R5 2.95269 -0.00421 0.00704 -0.02412 -0.01791 2.93477 R6 2.09480 -0.00143 -0.00248 -0.00630 -0.00878 2.08602 R7 2.86225 -0.00164 -0.00144 -0.00875 -0.00843 2.85381 R8 2.93115 -0.00316 0.00633 -0.01227 -0.00640 2.92475 R9 2.95901 -0.00469 0.00687 -0.02569 -0.01979 2.93922 R10 2.09449 -0.00136 -0.00239 -0.00604 -0.00843 2.08606 R11 2.86189 -0.00168 -0.00136 -0.00866 -0.00835 2.85354 R12 2.08247 0.00012 -0.00031 0.00029 -0.00002 2.08245 R13 2.09073 -0.00012 0.00022 0.00016 0.00039 2.09112 R14 2.09209 -0.00109 -0.00203 -0.00534 -0.00737 2.08472 R15 2.96796 -0.00707 0.01248 -0.03541 -0.02523 2.94273 R16 2.73324 -0.00284 0.00313 -0.01016 -0.00693 2.72631 R17 2.09521 -0.00141 -0.00176 -0.00637 -0.00813 2.08708 R18 2.70945 0.00108 0.00821 0.00516 0.01347 2.72292 R19 2.05553 -0.00545 -0.00385 -0.01714 -0.02100 2.03453 R20 2.59611 -0.03209 0.03145 -0.11880 -0.08327 2.51284 R21 2.05485 -0.00534 -0.00373 -0.01663 -0.02036 2.03450 R22 2.74797 -0.00731 -0.01485 -0.03519 -0.05033 2.69764 R23 2.69156 0.00311 0.02328 0.02123 0.04417 2.73573 R24 2.07875 -0.00031 0.00689 -0.00054 0.00635 2.08509 R25 2.08200 -0.00071 0.00666 -0.00220 0.00446 2.08646 A1 1.92948 -0.00206 0.00457 -0.01432 -0.01023 1.91925 A2 1.92845 0.00056 0.00179 -0.00212 -0.00024 1.92822 A3 1.89753 0.00062 -0.00058 0.00638 0.00593 1.90347 A4 1.94029 0.00113 -0.00427 -0.00082 -0.00551 1.93478 A5 1.91109 0.00022 0.00142 0.00889 0.01095 1.92204 A6 1.85506 -0.00039 -0.00313 0.00310 -0.00009 1.85497 A7 1.84825 0.00239 -0.00723 0.00489 -0.00213 1.84612 A8 1.92098 -0.00082 0.00344 0.00721 0.01059 1.93157 A9 1.91752 -0.00179 -0.00118 -0.01569 -0.01644 1.90108 A10 1.97002 -0.00188 0.00541 -0.02684 -0.02236 1.94766 A11 1.84074 0.00071 -0.00077 0.03131 0.03220 1.87293 A12 1.96149 0.00146 -0.00030 -0.00033 -0.00165 1.95984 A13 1.85412 0.00215 -0.00764 0.00134 -0.00610 1.84802 A14 1.92056 -0.00077 0.00340 0.00719 0.01048 1.93105 A15 1.91744 -0.00173 -0.00085 -0.01539 -0.01579 1.90165 A16 1.96662 -0.00177 0.00538 -0.02521 -0.02073 1.94588 A17 1.83838 0.00078 -0.00091 0.03271 0.03340 1.87178 A18 1.96214 0.00140 -0.00002 -0.00023 -0.00125 1.96090 A19 1.92995 -0.00199 0.00486 -0.01398 -0.00958 1.92038 A20 1.94039 0.00108 -0.00445 -0.00114 -0.00601 1.93438 A21 1.91083 0.00022 0.00158 0.00890 0.01112 1.92196 A22 1.92805 0.00060 0.00164 -0.00166 0.00009 1.92814 A23 1.89773 0.00054 -0.00085 0.00577 0.00502 1.90275 A24 1.85492 -0.00038 -0.00299 0.00319 0.00014 1.85506 A25 1.94494 0.00169 0.00607 0.01210 0.01819 1.96313 A26 1.92266 -0.00201 0.00276 -0.01074 -0.00829 1.91437 A27 1.93280 -0.00074 -0.00258 -0.00807 -0.01057 1.92223 A28 1.98258 0.00128 0.00259 0.00376 0.00625 1.98883 A29 1.84022 -0.00091 -0.00767 -0.00098 -0.00876 1.83147 A30 1.83586 0.00064 -0.00219 0.00340 0.00139 1.83726 A31 1.91318 -0.00145 0.00325 -0.00626 -0.00325 1.90993 A32 1.93685 0.00166 0.00582 0.01428 0.01999 1.95684 A33 1.93958 -0.00101 -0.00316 -0.01279 -0.01616 1.92342 A34 1.97192 0.00140 0.00301 0.00817 0.01082 1.98274 A35 1.84578 0.00030 -0.00238 0.00459 0.00252 1.84830 A36 1.85409 -0.00099 -0.00727 -0.00909 -0.01618 1.83790 A37 2.08278 -0.00118 0.01735 -0.00297 -0.00718 2.07561 A38 2.00062 0.00257 0.00063 0.00456 0.00333 2.00396 A39 2.15500 -0.00024 0.03850 0.02810 0.04586 2.20086 A40 1.99972 0.00272 0.00073 0.00559 0.00449 2.00421 A41 2.08309 -0.00128 0.01679 -0.00323 -0.00811 2.07498 A42 2.15536 -0.00028 0.03856 0.02820 0.04593 2.20129 A43 1.91663 0.00068 0.00703 0.00003 0.00668 1.92331 A44 1.92777 -0.00058 -0.00089 -0.00734 -0.00859 1.91918 A45 1.89689 -0.00103 -0.00190 -0.00267 -0.00513 1.89176 A46 1.87619 0.00112 0.02895 0.00657 0.03488 1.91108 A47 1.86294 0.00148 0.02891 0.00088 0.02913 1.89206 A48 1.92187 -0.00173 -0.02379 -0.00734 -0.03171 1.89016 A49 1.90533 -0.00119 -0.02281 -0.00917 -0.03248 1.87285 A50 1.99735 0.00137 -0.00257 0.01171 0.00561 2.00296 D1 -1.06291 -0.00183 0.00184 -0.01581 -0.01430 -1.07720 D2 3.08581 -0.00055 -0.00227 0.00949 0.00802 3.09382 D3 0.91693 -0.00061 -0.00344 0.01575 0.01422 0.93115 D4 1.09247 -0.00143 0.00080 -0.02830 -0.02846 1.06401 D5 -1.04200 -0.00015 -0.00331 -0.00300 -0.00615 -1.04815 D6 3.07230 -0.00021 -0.00448 0.00326 0.00005 3.07236 D7 3.12195 -0.00123 -0.00230 -0.02202 -0.02522 3.09673 D8 0.98748 0.00005 -0.00641 0.00327 -0.00291 0.98457 D9 -1.18140 -0.00001 -0.00758 0.00954 0.00329 -1.17811 D10 0.00013 -0.00005 -0.00010 -0.00061 -0.00072 -0.00060 D11 2.14855 0.00006 0.00235 -0.01341 -0.01140 2.13715 D12 -2.09044 0.00038 -0.00302 -0.00469 -0.00798 -2.09842 D13 -2.14839 -0.00010 -0.00266 0.01280 0.01046 -2.13793 D14 0.00003 0.00001 -0.00021 0.00000 -0.00021 -0.00019 D15 2.04423 0.00033 -0.00558 0.00872 0.00320 2.04743 D16 2.09032 -0.00043 0.00288 0.00400 0.00713 2.09745 D17 -2.04445 -0.00032 0.00533 -0.00880 -0.00354 -2.04799 D18 -0.00024 0.00000 -0.00005 -0.00008 -0.00013 -0.00037 D19 -1.15593 0.00048 -0.01321 0.01078 -0.00191 -1.15784 D20 1.06113 0.00189 -0.00333 0.01661 0.01377 1.07490 D21 3.08469 0.00103 -0.00588 0.00955 0.00445 3.08913 D22 0.94693 -0.00005 -0.01053 0.00733 -0.00308 0.94386 D23 -3.11919 0.00136 -0.00066 0.01316 0.01261 -3.10659 D24 -1.09564 0.00049 -0.00320 0.00610 0.00328 -1.09236 D25 3.09483 0.00111 -0.00818 0.01209 0.00296 3.09779 D26 -0.97130 0.00252 0.00169 0.01792 0.01864 -0.95265 D27 1.05226 0.00165 -0.00085 0.01086 0.00932 1.06158 D28 -0.95684 -0.00216 0.00547 -0.02755 -0.02350 -0.98035 D29 2.49135 -0.00597 -0.12456 -0.13370 -0.25604 2.23531 D30 1.02782 0.00015 -0.00389 -0.01296 -0.01724 1.01058 D31 -1.80716 -0.00366 -0.13392 -0.11911 -0.24978 -2.05695 D32 -3.10203 -0.00082 0.00210 -0.02524 -0.02414 -3.12617 D33 0.34616 -0.00463 -0.12793 -0.13138 -0.25668 0.08949 D34 1.06328 0.00182 -0.00177 0.01613 0.01467 1.07795 D35 -1.09227 0.00142 -0.00060 0.02847 0.02881 -1.06347 D36 -3.12147 0.00122 0.00259 0.02218 0.02564 -3.09583 D37 -3.08618 0.00057 0.00204 -0.00941 -0.00817 -3.09435 D38 1.04145 0.00016 0.00321 0.00293 0.00597 1.04742 D39 -0.98775 -0.00004 0.00640 -0.00336 0.00281 -0.98494 D40 -0.91682 0.00062 0.00376 -0.01535 -0.01349 -0.93030 D41 -3.07237 0.00021 0.00493 -0.00301 0.00065 -3.07172 D42 1.18161 0.00001 0.00812 -0.00930 -0.00251 1.17910 D43 -1.04964 -0.00217 0.00259 -0.02258 -0.02044 -1.07007 D44 1.14056 -0.00024 0.01271 -0.00645 0.00577 1.14632 D45 -3.08360 -0.00105 0.00538 -0.01682 -0.01216 -3.09576 D46 3.12933 -0.00160 0.00021 -0.01757 -0.01746 3.11186 D47 -0.96367 0.00033 0.01034 -0.00144 0.00874 -0.95493 D48 1.09537 -0.00049 0.00300 -0.01181 -0.00918 1.08618 D49 0.98427 -0.00280 -0.00234 -0.02432 -0.02575 0.95852 D50 -3.10872 -0.00087 0.00779 -0.00820 0.00046 -3.10827 D51 -1.04969 -0.00169 0.00045 -0.01857 -0.01747 -1.06716 D52 -2.49085 0.00589 0.12431 0.13147 0.25372 -2.23713 D53 0.95664 0.00210 -0.00652 0.02792 0.02280 0.97944 D54 1.80212 0.00380 0.13407 0.12008 0.25110 2.05322 D55 -1.03358 0.00001 0.00324 0.01654 0.02018 -1.01340 D56 -0.34580 0.00462 0.12806 0.12940 0.25494 -0.09086 D57 3.10169 0.00083 -0.00278 0.02586 0.02402 3.12571 D58 -0.00845 0.00025 0.00050 0.00446 0.00492 -0.00353 D59 -2.17837 -0.00183 -0.01152 -0.01532 -0.02685 -2.20521 D60 2.08385 -0.00154 -0.00289 -0.01140 -0.01449 2.06937 D61 2.18746 0.00187 0.01261 0.01486 0.02739 2.21485 D62 0.01755 -0.00021 0.00059 -0.00492 -0.00438 0.01317 D63 -2.00342 0.00007 0.00923 -0.00100 0.00799 -1.99544 D64 -2.09200 0.00180 0.00337 0.01763 0.02084 -2.07116 D65 2.02127 -0.00028 -0.00865 -0.00215 -0.01092 2.01035 D66 0.00030 0.00001 -0.00001 0.00176 0.00144 0.00174 D67 -2.04214 0.00223 0.00279 0.03193 0.03459 -2.00754 D68 2.13506 0.00115 0.00159 0.02240 0.02378 2.15884 D69 0.03464 -0.00018 0.00343 0.01695 0.02015 0.05479 D70 2.04061 -0.00208 -0.00300 -0.03181 -0.03521 2.00540 D71 -0.03428 0.00001 -0.00376 -0.02020 -0.02427 -0.05855 D72 -2.13407 -0.00126 -0.00234 -0.02742 -0.02996 -2.16403 D73 0.00020 0.00002 0.00070 -0.00040 0.00031 0.00050 D74 2.82085 0.00384 0.12794 0.10425 0.24095 3.06180 D75 -2.82123 -0.00379 -0.12759 -0.10241 -0.23863 -3.05986 D76 -0.00057 0.00003 -0.00035 0.00225 0.00202 0.00144 D77 0.05701 -0.00020 0.00596 0.03115 0.03697 0.09398 D78 -2.02274 0.00178 0.01890 0.03764 0.05811 -1.96463 D79 2.10990 -0.00134 -0.00616 0.01947 0.01163 2.12152 D80 -0.05698 0.00022 -0.00589 -0.02999 -0.03582 -0.09280 D81 1.99392 -0.00002 0.01461 -0.02781 -0.01483 1.97909 D82 -2.08272 -0.00033 -0.02703 -0.02456 -0.05003 -2.13274 Item Value Threshold Converged? Maximum Force 0.032091 0.000450 NO RMS Force 0.003269 0.000300 NO Maximum Displacement 0.283096 0.001800 NO RMS Displacement 0.050930 0.001200 NO Predicted change in Energy=-8.739427D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.405931 -0.412130 0.005475 2 6 0 1.142504 -0.399935 -0.013288 3 6 0 0.234996 2.034175 -0.005010 4 6 0 -0.942754 1.030136 0.009857 5 1 0 -0.797530 -0.973842 -0.857881 6 1 0 -0.752145 -0.949964 0.908386 7 1 0 -1.607849 1.203357 -0.851547 8 1 0 -1.554905 1.205701 0.914816 9 6 0 1.543138 0.309531 -1.335411 10 1 0 1.257838 -0.271182 -2.228942 11 6 0 1.002855 1.770019 -1.331577 12 1 0 0.396039 2.019365 -2.220050 13 1 0 -0.137701 3.071961 0.046777 14 1 0 1.540874 -1.428395 0.032721 15 6 0 1.175119 1.704356 1.129706 16 1 0 1.463215 2.486415 1.811255 17 6 0 1.639364 0.458298 1.125653 18 1 0 2.369430 0.050757 1.803889 19 8 0 2.163249 2.620385 -1.412697 20 8 0 2.978048 0.435511 -1.416375 21 6 0 3.353883 1.833255 -1.387057 22 1 0 3.901968 2.025004 -0.448817 23 1 0 3.927435 2.038536 -2.307899 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548597 0.000000 3 C 2.528894 2.597793 0.000000 4 C 1.538937 2.528624 1.547711 0.000000 5 H 1.101932 2.192359 3.292668 2.188604 0.000000 6 H 1.106516 2.177547 3.273198 2.182769 1.767012 7 H 2.188354 3.292062 2.191566 1.101987 2.323113 8 H 2.182755 3.273448 2.176280 1.106574 2.909722 9 C 2.473387 1.553016 2.540788 2.916963 2.711791 10 H 2.789375 2.222387 3.362552 3.398272 2.568672 11 C 2.921328 2.542850 1.555367 2.476341 3.315802 12 H 3.392386 3.358574 2.220936 2.782701 3.498485 13 H 3.494645 3.700891 1.103896 2.195114 4.197893 14 H 2.196266 1.103877 3.700828 3.494753 2.543211 15 C 2.871085 2.394899 1.510030 2.488779 3.874867 16 H 3.893085 3.429698 2.238719 3.339831 4.920227 17 C 2.489111 1.510172 2.394585 2.870424 3.453098 18 H 3.339339 2.238438 3.429558 3.892081 4.261979 19 O 4.219958 3.481752 2.458330 3.768263 4.689616 20 O 3.767157 2.456796 3.474481 4.214309 4.068560 21 C 4.595335 3.429953 3.417291 4.588840 5.039251 22 H 4.970311 3.699277 3.693742 4.967038 5.589784 23 H 5.489583 4.355137 4.351715 5.487039 5.788114 6 7 8 9 10 6 H 0.000000 7 H 2.909706 0.000000 8 H 2.300295 1.767158 0.000000 9 C 3.448084 3.310857 3.932495 0.000000 10 H 3.787296 3.504804 4.469444 1.103187 0.000000 11 C 3.936466 2.714279 3.450634 1.557224 2.244278 12 H 4.463447 2.560125 3.780955 2.240972 2.447321 13 H 4.158821 2.541654 2.498977 3.516630 4.278205 14 H 2.500724 4.197917 4.159375 2.211826 2.556241 15 C 3.287666 3.452720 2.783499 2.856183 3.897450 16 H 4.187087 4.262416 3.398953 3.827103 4.895888 17 C 2.783833 3.874123 3.287312 2.467433 3.454130 18 H 3.398176 4.919205 4.186258 3.256521 4.195594 19 O 5.160847 4.067436 4.609048 2.393858 3.138022 20 O 4.608514 4.683917 5.155125 1.442703 2.029483 21 C 5.465788 5.030142 5.457898 2.367108 3.087205 22 H 5.687988 5.585282 5.684032 3.048438 3.928452 23 H 6.416704 5.784276 6.413701 3.101623 3.530974 11 12 13 14 15 11 C 0.000000 12 H 1.104438 0.000000 13 H 2.212641 2.555649 0.000000 14 H 3.518611 4.274654 4.803229 0.000000 15 C 2.468178 3.453558 2.183248 3.339354 0.000000 16 H 3.256155 4.196239 2.453401 4.300575 1.076626 17 C 2.857225 3.895705 3.339636 2.182615 1.329738 18 H 3.828124 4.895076 4.301258 2.451823 2.148323 19 O 1.440908 2.033734 2.761948 4.343869 2.877381 20 O 2.385265 3.133888 4.335848 2.763964 3.367945 21 C 2.352533 3.078531 3.972585 3.992635 3.331324 22 H 3.041239 3.927955 4.202458 4.211010 3.167057 23 H 3.094911 3.532540 4.810176 4.815993 4.416339 16 17 18 19 20 16 H 0.000000 17 C 2.148101 0.000000 18 H 2.598790 1.076611 0.000000 19 O 3.301797 3.375248 4.122126 0.000000 20 O 4.113213 2.873065 3.299781 2.331863 0.000000 21 C 3.772325 3.338232 3.785311 1.427529 1.447688 22 H 3.356835 3.170630 3.364670 2.075256 2.077567 23 H 4.820830 4.418337 4.825500 2.062107 2.065391 21 22 23 21 C 0.000000 22 H 1.103385 0.000000 23 H 1.104107 1.859306 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.052345 -0.762961 -0.542259 2 6 0 -0.753180 -1.298211 0.108763 3 6 0 -0.742735 1.299561 0.110604 4 6 0 -2.045172 0.775959 -0.541248 5 1 0 -2.159593 -1.154077 -1.566847 6 1 0 -2.923412 -1.139988 0.026487 7 1 0 -2.148592 1.169010 -1.565547 8 1 0 -2.912972 1.160283 0.027719 9 6 0 0.409314 -0.781656 -0.782100 10 1 0 0.398223 -1.228204 -1.790809 11 6 0 0.419615 0.775533 -0.780184 12 1 0 0.401053 1.219115 -1.791456 13 1 0 -0.748570 2.402317 0.160400 14 1 0 -0.767865 -2.400873 0.158411 15 6 0 -0.585399 0.664116 1.471357 16 1 0 -0.411325 1.297128 2.324655 17 6 0 -0.591098 -0.665609 1.470440 18 1 0 -0.423751 -1.301632 2.322824 19 8 0 1.689469 1.161189 -0.218974 20 8 0 1.678552 -1.170647 -0.217199 21 6 0 2.418651 0.004572 0.191354 22 1 0 2.504850 -0.005365 1.291322 23 1 0 3.381870 -0.009870 -0.348140 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0487121 1.1657957 1.0520329 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0130509071 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.000558 0.009762 0.002009 Ang= 1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.111686631869 A.U. after 12 cycles NFock= 11 Conv=0.97D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001656522 -0.002834764 0.002681082 2 6 -0.000096417 -0.002097517 -0.002143440 3 6 -0.000459557 0.002165361 -0.002675757 4 6 -0.003332743 0.000835969 0.002538014 5 1 -0.000187614 -0.000723470 -0.000347790 6 1 -0.000037564 -0.000159284 -0.000534671 7 1 -0.000655708 0.000414906 -0.000340920 8 1 -0.000174719 0.000066955 -0.000526241 9 6 0.002550137 0.001737636 -0.000518713 10 1 -0.000283147 -0.000980083 -0.000886271 11 6 -0.002781965 -0.001218622 0.000281438 12 1 0.000030512 0.001170014 -0.000746282 13 1 0.000936213 0.002457191 -0.000912824 14 1 0.002274899 -0.001264285 -0.001031231 15 6 -0.002415175 0.013848083 0.001526174 16 1 -0.001602218 0.001015308 0.002317177 17 6 0.007176714 -0.012098790 0.001440819 18 1 -0.000474498 -0.001775925 0.002297442 19 8 -0.002533365 0.002692082 -0.002467976 20 8 0.001570819 0.004290687 -0.002089024 21 6 0.005951350 -0.007141728 0.001789135 22 1 -0.002154346 -0.000286086 -0.000898888 23 1 -0.001645087 -0.000113639 0.001248747 ------------------------------------------------------------------- Cartesian Forces: Max 0.013848083 RMS 0.003092026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014755623 RMS 0.001705502 Search for a local minimum. Step number 5 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -7.65D-03 DEPred=-8.74D-03 R= 8.75D-01 TightC=F SS= 1.41D+00 RLast= 7.46D-01 DXNew= 2.4000D+00 2.2387D+00 Trust test= 8.75D-01 RLast= 7.46D-01 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00447 0.00504 0.00671 0.00794 0.01069 Eigenvalues --- 0.01306 0.02091 0.02860 0.03306 0.03687 Eigenvalues --- 0.04174 0.04497 0.04681 0.04879 0.04944 Eigenvalues --- 0.05065 0.05204 0.05601 0.06902 0.06933 Eigenvalues --- 0.07242 0.07746 0.07902 0.07969 0.07987 Eigenvalues --- 0.08496 0.08842 0.08949 0.09737 0.09868 Eigenvalues --- 0.10673 0.11904 0.12294 0.15738 0.15807 Eigenvalues --- 0.16576 0.17783 0.18719 0.21730 0.24989 Eigenvalues --- 0.25707 0.27165 0.27596 0.27898 0.29572 Eigenvalues --- 0.29882 0.30200 0.31254 0.31461 0.31505 Eigenvalues --- 0.31567 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31588 0.31745 0.35635 0.36995 0.37234 Eigenvalues --- 0.39271 0.40524 0.61843 RFO step: Lambda=-2.41768491D-03 EMin= 4.47259397D-03 Quartic linear search produced a step of 0.02614. Iteration 1 RMS(Cart)= 0.02641711 RMS(Int)= 0.00074029 Iteration 2 RMS(Cart)= 0.00071983 RMS(Int)= 0.00027432 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00027432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92642 0.00370 -0.00015 0.00890 0.00873 2.93515 R2 2.90817 0.00480 -0.00030 0.01382 0.01350 2.92167 R3 2.08235 0.00071 -0.00001 0.00329 0.00328 2.08563 R4 2.09101 -0.00035 0.00001 -0.00055 -0.00054 2.09047 R5 2.93477 0.00330 -0.00047 0.00209 0.00147 2.93624 R6 2.08602 0.00196 -0.00023 0.00627 0.00604 2.09206 R7 2.85381 0.00331 -0.00022 0.01155 0.01148 2.86530 R8 2.92475 0.00385 -0.00017 0.00971 0.00954 2.93429 R9 2.93922 0.00236 -0.00052 -0.00127 -0.00186 2.93735 R10 2.08606 0.00195 -0.00022 0.00629 0.00607 2.09213 R11 2.85354 0.00336 -0.00022 0.01165 0.01159 2.86514 R12 2.08245 0.00073 0.00000 0.00340 0.00340 2.08585 R13 2.09112 -0.00032 0.00001 -0.00046 -0.00045 2.09068 R14 2.08472 0.00131 -0.00019 0.00440 0.00421 2.08893 R15 2.94273 0.00290 -0.00066 -0.00662 -0.00754 2.93519 R16 2.72631 0.00048 -0.00018 -0.00223 -0.00239 2.72393 R17 2.08708 0.00085 -0.00021 0.00258 0.00236 2.08945 R18 2.72292 0.00044 0.00035 0.00084 0.00121 2.72413 R19 2.03453 0.00178 -0.00055 0.00377 0.00322 2.03775 R20 2.51284 0.01476 -0.00218 0.02717 0.02538 2.53822 R21 2.03450 0.00180 -0.00053 0.00392 0.00338 2.03788 R22 2.69764 0.00447 -0.00132 0.02774 0.02633 2.72397 R23 2.73573 -0.00456 0.00115 -0.01416 -0.01305 2.72268 R24 2.08509 -0.00188 0.00017 -0.00811 -0.00795 2.07715 R25 2.08646 -0.00192 0.00012 -0.00849 -0.00837 2.07809 A1 1.91925 0.00068 -0.00027 -0.00081 -0.00122 1.91803 A2 1.92822 -0.00033 -0.00001 -0.00331 -0.00327 1.92495 A3 1.90347 -0.00016 0.00016 0.00197 0.00216 1.90563 A4 1.93478 -0.00084 -0.00014 0.00062 0.00053 1.93531 A5 1.92204 0.00075 0.00029 0.00420 0.00450 1.92654 A6 1.85497 -0.00011 0.00000 -0.00263 -0.00266 1.85231 A7 1.84612 -0.00065 -0.00006 0.00750 0.00755 1.85367 A8 1.93157 0.00094 0.00028 0.01206 0.01239 1.94396 A9 1.90108 -0.00071 -0.00043 -0.01827 -0.01881 1.88227 A10 1.94766 -0.00020 -0.00058 -0.01608 -0.01678 1.93088 A11 1.87293 0.00138 0.00084 0.01603 0.01705 1.88998 A12 1.95984 -0.00075 -0.00004 -0.00095 -0.00093 1.95892 A13 1.84802 -0.00089 -0.00016 0.00344 0.00342 1.85145 A14 1.93105 0.00105 0.00027 0.01312 0.01343 1.94447 A15 1.90165 -0.00064 -0.00041 -0.01822 -0.01874 1.88291 A16 1.94588 -0.00005 -0.00054 -0.01427 -0.01495 1.93093 A17 1.87178 0.00139 0.00087 0.01750 0.01855 1.89033 A18 1.96090 -0.00087 -0.00003 -0.00149 -0.00145 1.95945 A19 1.92038 0.00038 -0.00025 -0.00201 -0.00239 1.91798 A20 1.93438 -0.00073 -0.00016 0.00051 0.00041 1.93479 A21 1.92196 0.00078 0.00029 0.00444 0.00474 1.92670 A22 1.92814 -0.00022 0.00000 -0.00301 -0.00298 1.92516 A23 1.90275 -0.00004 0.00013 0.00287 0.00305 1.90580 A24 1.85506 -0.00017 0.00000 -0.00269 -0.00271 1.85235 A25 1.96313 -0.00043 0.00048 -0.00322 -0.00274 1.96039 A26 1.91437 0.00053 -0.00022 0.00026 0.00002 1.91439 A27 1.92223 -0.00007 -0.00028 -0.00079 -0.00104 1.92119 A28 1.98883 -0.00040 0.00016 -0.00408 -0.00392 1.98491 A29 1.83147 -0.00007 -0.00023 -0.00114 -0.00127 1.83020 A30 1.83726 0.00047 0.00004 0.00989 0.00977 1.84703 A31 1.90993 0.00145 -0.00008 0.00653 0.00629 1.91622 A32 1.95684 -0.00051 0.00052 0.00292 0.00339 1.96024 A33 1.92342 0.00021 -0.00042 -0.00110 -0.00124 1.92218 A34 1.98274 -0.00011 0.00028 0.00322 0.00359 1.98632 A35 1.84830 -0.00124 0.00007 -0.00487 -0.00501 1.84329 A36 1.83790 0.00010 -0.00042 -0.00792 -0.00838 1.82952 A37 2.07561 0.00029 -0.00019 0.00347 0.00184 2.07744 A38 2.00396 -0.00136 0.00009 -0.00461 -0.00478 1.99917 A39 2.20086 0.00108 0.00120 0.00596 0.00571 2.20656 A40 2.00421 -0.00145 0.00012 -0.00485 -0.00493 1.99928 A41 2.07498 0.00036 -0.00021 0.00371 0.00213 2.07711 A42 2.20129 0.00109 0.00120 0.00566 0.00549 2.20678 A43 1.92331 -0.00067 0.00017 -0.00602 -0.00669 1.91663 A44 1.91918 0.00058 -0.00022 -0.00331 -0.00435 1.91483 A45 1.89176 0.00076 -0.00013 -0.00292 -0.00379 1.88797 A46 1.91108 -0.00059 0.00091 -0.01430 -0.01334 1.89774 A47 1.89206 -0.00106 0.00076 -0.01734 -0.01637 1.87569 A48 1.89016 0.00029 -0.00083 0.01217 0.01144 1.90160 A49 1.87285 -0.00036 -0.00085 0.01115 0.01037 1.88322 A50 2.00296 0.00100 0.00015 0.01122 0.01111 2.01407 D1 -1.07720 0.00100 -0.00037 0.00538 0.00496 -1.07224 D2 3.09382 0.00112 0.00021 0.01348 0.01363 3.10746 D3 0.93115 0.00193 0.00037 0.01915 0.01953 0.95068 D4 1.06401 0.00017 -0.00074 0.00340 0.00262 1.06663 D5 -1.04815 0.00030 -0.00016 0.01150 0.01129 -1.03686 D6 3.07236 0.00110 0.00000 0.01717 0.01720 3.08955 D7 3.09673 -0.00024 -0.00066 -0.00052 -0.00119 3.09554 D8 0.98457 -0.00012 -0.00008 0.00758 0.00748 0.99205 D9 -1.17811 0.00069 0.00009 0.01325 0.01338 -1.16473 D10 -0.00060 -0.00001 -0.00002 0.00128 0.00127 0.00067 D11 2.13715 -0.00052 -0.00030 -0.00356 -0.00385 2.13330 D12 -2.09842 -0.00069 -0.00021 -0.00382 -0.00400 -2.10242 D13 -2.13793 0.00051 0.00027 0.00560 0.00587 -2.13206 D14 -0.00019 0.00000 -0.00001 0.00075 0.00075 0.00056 D15 2.04743 -0.00017 0.00008 0.00049 0.00060 2.04803 D16 2.09745 0.00070 0.00019 0.00587 0.00603 2.10348 D17 -2.04799 0.00018 -0.00009 0.00103 0.00091 -2.04708 D18 -0.00037 0.00001 0.00000 0.00076 0.00076 0.00039 D19 -1.15784 -0.00059 -0.00005 -0.00060 -0.00057 -1.15840 D20 1.07490 -0.00103 0.00036 -0.00833 -0.00787 1.06703 D21 3.08913 -0.00020 0.00012 0.00332 0.00336 3.09250 D22 0.94386 0.00003 -0.00008 0.00970 0.00966 0.95352 D23 -3.10659 -0.00042 0.00033 0.00197 0.00236 -3.10423 D24 -1.09236 0.00042 0.00009 0.01362 0.01359 -1.07876 D25 3.09779 -0.00010 0.00008 0.00921 0.00928 3.10707 D26 -0.95265 -0.00055 0.00049 0.00148 0.00197 -0.95068 D27 1.06158 0.00029 0.00024 0.01313 0.01321 1.07478 D28 -0.98035 -0.00087 -0.00061 -0.02015 -0.02069 -1.00104 D29 2.23531 -0.00105 -0.00669 -0.08230 -0.08883 2.14648 D30 1.01058 -0.00127 -0.00045 -0.01218 -0.01264 0.99795 D31 -2.05695 -0.00145 -0.00653 -0.07433 -0.08078 -2.13772 D32 -3.12617 -0.00105 -0.00063 -0.02189 -0.02253 3.13448 D33 0.08949 -0.00123 -0.00671 -0.08404 -0.09068 -0.00119 D34 1.07795 -0.00102 0.00038 -0.00735 -0.00686 1.07109 D35 -1.06347 -0.00020 0.00075 -0.00460 -0.00377 -1.06724 D36 -3.09583 0.00015 0.00067 -0.00131 -0.00058 -3.09641 D37 -3.09435 -0.00103 -0.00021 -0.01513 -0.01529 -3.10964 D38 1.04742 -0.00022 0.00016 -0.01239 -0.01220 1.03522 D39 -0.98494 0.00014 0.00007 -0.00910 -0.00901 -0.99395 D40 -0.93030 -0.00187 -0.00035 -0.02074 -0.02112 -0.95143 D41 -3.07172 -0.00105 0.00002 -0.01799 -0.01803 -3.08976 D42 1.17910 -0.00070 -0.00007 -0.01470 -0.01484 1.16426 D43 -1.07007 0.00038 -0.00053 -0.00203 -0.00267 -1.07275 D44 1.14632 0.00098 0.00015 0.00945 0.00958 1.15590 D45 -3.09576 0.00092 -0.00032 0.00069 0.00045 -3.09531 D46 3.11186 -0.00032 -0.00046 -0.01208 -0.01264 3.09922 D47 -0.95493 0.00028 0.00023 -0.00060 -0.00039 -0.95531 D48 1.08618 0.00022 -0.00024 -0.00936 -0.00952 1.07666 D49 0.95852 -0.00014 -0.00067 -0.01305 -0.01378 0.94475 D50 -3.10827 0.00046 0.00001 -0.00157 -0.00152 -3.10979 D51 -1.06716 0.00040 -0.00046 -0.01033 -0.01065 -1.07781 D52 -2.23713 0.00105 0.00663 0.08464 0.09110 -2.14603 D53 0.97944 0.00084 0.00060 0.01914 0.01966 0.99910 D54 2.05322 0.00169 0.00656 0.08062 0.08705 2.14027 D55 -1.01340 0.00148 0.00053 0.01511 0.01561 -0.99779 D56 -0.09086 0.00135 0.00666 0.08738 0.09394 0.00308 D57 3.12571 0.00113 0.00063 0.02187 0.02250 -3.13498 D58 -0.00353 0.00040 0.00013 0.00743 0.00758 0.00405 D59 -2.20521 0.00000 -0.00070 -0.00410 -0.00480 -2.21001 D60 2.06937 0.00070 -0.00038 0.00680 0.00655 2.07592 D61 2.21485 -0.00006 0.00072 0.00011 0.00086 2.21571 D62 0.01317 -0.00046 -0.00011 -0.01142 -0.01151 0.00166 D63 -1.99544 0.00025 0.00021 -0.00052 -0.00016 -1.99560 D64 -2.07116 -0.00005 0.00054 0.00274 0.00333 -2.06783 D65 2.01035 -0.00045 -0.00029 -0.00879 -0.00905 2.00130 D66 0.00174 0.00025 0.00004 0.00212 0.00230 0.00404 D67 -2.00754 -0.00036 0.00090 0.03413 0.03529 -1.97226 D68 2.15884 0.00023 0.00062 0.03906 0.03984 2.19868 D69 0.05479 0.00050 0.00053 0.03959 0.04030 0.09510 D70 2.00540 0.00041 -0.00092 -0.03839 -0.03927 1.96613 D71 -0.05855 -0.00071 -0.00063 -0.04279 -0.04322 -0.10177 D72 -2.16403 -0.00003 -0.00078 -0.04021 -0.04085 -2.20488 D73 0.00050 0.00007 0.00001 0.00120 0.00121 0.00171 D74 3.06180 0.00022 0.00630 0.06844 0.07506 3.13687 D75 -3.05986 -0.00011 -0.00624 -0.06959 -0.07618 -3.13604 D76 0.00144 0.00004 0.00005 -0.00236 -0.00232 -0.00088 D77 0.09398 0.00113 0.00097 0.06853 0.06950 0.16348 D78 -1.96463 0.00069 0.00152 0.06367 0.06542 -1.89921 D79 2.12152 0.00055 0.00030 0.07089 0.07108 2.19260 D80 -0.09280 -0.00097 -0.00094 -0.06697 -0.06771 -0.16051 D81 1.97909 -0.00109 -0.00039 -0.07885 -0.07938 1.89971 D82 -2.13274 0.00007 -0.00131 -0.05102 -0.05199 -2.18474 Item Value Threshold Converged? Maximum Force 0.014756 0.000450 NO RMS Force 0.001706 0.000300 NO Maximum Displacement 0.106774 0.001800 NO RMS Displacement 0.026474 0.001200 NO Predicted change in Energy=-1.342308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.394583 -0.411332 0.018901 2 6 0 1.157804 -0.395767 -0.029380 3 6 0 0.247014 2.042637 -0.019953 4 6 0 -0.935319 1.037091 0.025075 5 1 0 -0.798481 -0.978445 -0.837448 6 1 0 -0.724648 -0.949686 0.927181 7 1 0 -1.614874 1.206477 -0.828066 8 1 0 -1.534646 1.220937 0.936662 9 6 0 1.543313 0.312364 -1.357614 10 1 0 1.244989 -0.272300 -2.247061 11 6 0 0.996726 1.766240 -1.353234 12 1 0 0.383608 2.015246 -2.239027 13 1 0 -0.111219 3.089555 0.016427 14 1 0 1.572831 -1.421667 0.000455 15 6 0 1.181035 1.714762 1.128463 16 1 0 1.409283 2.480739 1.852328 17 6 0 1.650066 0.456157 1.124273 18 1 0 2.326136 0.022135 1.843650 19 8 0 2.156002 2.616858 -1.456157 20 8 0 2.976382 0.431433 -1.457029 21 6 0 3.354856 1.819722 -1.384519 22 1 0 3.845465 2.006047 -0.418712 23 1 0 3.959402 2.052110 -2.273231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553215 0.000000 3 C 2.536753 2.602968 0.000000 4 C 1.546079 2.537166 1.552759 0.000000 5 H 1.103668 2.195345 3.299741 2.196600 0.000000 6 H 1.106229 2.182994 3.285603 2.192136 1.766407 7 H 2.196308 3.300429 2.195185 1.103783 2.332481 8 H 2.192335 3.285766 2.182800 1.106338 2.920049 9 C 2.484747 1.553793 2.542356 2.929279 2.724107 10 H 2.800376 2.222825 3.363762 3.410403 2.580972 11 C 2.925801 2.540238 1.554381 2.482779 3.319955 12 H 3.404717 3.360789 2.223443 2.796875 3.510547 13 H 3.512337 3.709446 1.107110 2.211747 4.213081 14 H 2.211749 1.107072 3.709394 3.512394 2.553752 15 C 2.869490 2.407379 1.516165 2.481059 3.877712 16 H 3.870331 3.446499 2.246829 3.304562 4.906635 17 C 2.480922 1.516249 2.407224 2.868786 3.449900 18 H 3.304529 2.246750 3.446475 3.869682 4.237060 19 O 4.225069 3.479655 2.456959 3.774384 4.694462 20 O 3.775185 2.455538 3.480030 4.226683 4.076914 21 C 4.583174 3.401740 3.401531 4.583128 5.037781 22 H 4.900330 3.625440 3.620663 4.898134 5.536133 23 H 5.502690 4.344642 4.342715 5.501887 5.820927 6 7 8 9 10 6 H 0.000000 7 H 2.919321 0.000000 8 H 2.316850 1.766610 0.000000 9 C 3.457847 3.324757 3.945002 0.000000 10 H 3.796595 3.518401 4.482434 1.105416 0.000000 11 C 3.942040 2.722056 3.456707 1.553233 2.239689 12 H 4.477044 2.576596 3.794157 2.240896 2.444363 13 H 4.185838 2.553454 2.522837 3.512586 4.273728 14 H 2.521903 4.213675 4.185242 2.202745 2.545555 15 C 3.281985 3.450140 2.766870 2.877246 3.917482 16 H 4.144560 4.237190 3.330504 3.876022 4.940770 17 C 2.766678 3.877427 3.280622 2.488340 3.472841 18 H 3.330411 4.906353 4.143114 3.308343 4.241401 19 O 5.167077 4.074700 4.614657 2.386586 3.130928 20 O 4.614062 4.698502 5.167441 1.441439 2.029067 21 C 5.445726 5.038246 5.445517 2.356808 3.093877 22 H 5.606579 5.533732 5.603484 3.008323 3.911036 23 H 6.418235 5.820322 6.417072 3.114893 3.573739 11 12 13 14 15 11 C 0.000000 12 H 1.105689 0.000000 13 H 2.203333 2.546776 0.000000 14 H 3.511000 4.271054 4.815330 0.000000 15 C 2.489064 3.473639 2.190114 3.356053 0.000000 16 H 3.310036 4.243569 2.460308 4.322610 1.078332 17 C 2.877709 3.917456 3.356223 2.189784 1.343166 18 H 3.876764 4.941069 4.323021 2.459553 2.165118 19 O 1.441550 2.028843 2.744492 4.332608 2.905959 20 O 2.389879 3.137270 4.332432 2.743755 3.399260 21 C 2.358944 3.097859 3.948266 3.949730 3.324394 22 H 3.007682 3.911277 4.125371 4.133980 3.094800 23 H 3.115375 3.576148 4.784222 4.788788 4.405070 16 17 18 19 20 16 H 0.000000 17 C 2.164942 0.000000 18 H 2.624011 1.078401 0.000000 19 O 3.394436 3.403413 4.201221 0.000000 20 O 4.196105 2.902213 3.388926 2.334332 0.000000 21 C 3.833977 3.325606 3.835447 1.441461 1.440780 22 H 3.364215 3.098829 3.370838 2.074528 2.076732 23 H 4.868990 4.407167 4.872069 2.058835 2.063761 21 22 23 21 C 0.000000 22 H 1.099180 0.000000 23 H 1.099676 1.858586 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.044902 -0.771347 -0.550677 2 6 0 -0.735812 -1.301713 0.095445 3 6 0 -0.736315 1.301244 0.102838 4 6 0 -2.045242 0.774724 -0.545657 5 1 0 -2.150179 -1.161487 -1.577708 6 1 0 -2.912652 -1.158663 0.015660 7 1 0 -2.151304 1.170983 -1.570385 8 1 0 -2.912977 1.158174 0.023541 9 6 0 0.428413 -0.775315 -0.788725 10 1 0 0.420458 -1.218980 -1.801169 11 6 0 0.425779 0.777915 -0.786974 12 1 0 0.414641 1.225374 -1.798015 13 1 0 -0.724696 2.407329 0.149023 14 1 0 -0.725265 -2.407984 0.136210 15 6 0 -0.608592 0.667567 1.474295 16 1 0 -0.524185 1.305435 2.339626 17 6 0 -0.609544 -0.675594 1.470597 18 1 0 -0.525292 -1.318564 2.332247 19 8 0 1.694960 1.167398 -0.225239 20 8 0 1.695206 -1.166933 -0.223378 21 6 0 2.403744 0.000254 0.236507 22 1 0 2.410944 0.003511 1.335659 23 1 0 3.394011 0.004748 -0.241655 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0340542 1.1628146 1.0504054 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.5263769871 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000842 0.004948 -0.001455 Ang= -0.60 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113031897205 A.U. after 13 cycles NFock= 12 Conv=0.21D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000459533 -0.000155412 0.000683276 2 6 0.000382426 0.000009268 0.000808026 3 6 0.000635433 0.000153252 0.000305519 4 6 -0.000692414 -0.000339474 0.000754488 5 1 0.000060082 0.000297578 0.000373587 6 1 0.000162016 0.000600008 -0.000655682 7 1 0.000240848 -0.000160774 0.000417678 8 1 0.000529341 -0.000371771 -0.000699781 9 6 -0.000734111 -0.001482302 0.001240861 10 1 0.000263233 -0.000814483 -0.000183641 11 6 -0.000507788 0.001006780 0.001194696 12 1 -0.000261292 0.000671947 -0.000027235 13 1 0.000506311 0.000163416 -0.000124776 14 1 0.000485269 0.000142211 -0.000125632 15 6 -0.000383665 -0.002571609 -0.000316827 16 1 0.000015865 -0.000270289 -0.000281832 17 6 -0.001749111 0.001753535 -0.000395074 18 1 -0.000208777 0.000242805 -0.000271567 19 8 0.002380186 -0.001400406 -0.002517424 20 8 0.001016316 0.003095190 -0.002641712 21 6 -0.000925158 0.000423063 0.002055923 22 1 -0.000495948 -0.000470957 0.000438655 23 1 -0.000259527 -0.000521576 -0.000031528 ------------------------------------------------------------------- Cartesian Forces: Max 0.003095190 RMS 0.000974531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002380543 RMS 0.000480559 Search for a local minimum. Step number 6 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -1.35D-03 DEPred=-1.34D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.30D-01 DXNew= 3.7650D+00 9.9009D-01 Trust test= 1.00D+00 RLast= 3.30D-01 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00499 0.00534 0.00792 0.01075 Eigenvalues --- 0.01546 0.02096 0.02845 0.03300 0.03703 Eigenvalues --- 0.04170 0.04511 0.04642 0.04862 0.04942 Eigenvalues --- 0.05059 0.05192 0.05588 0.06896 0.06931 Eigenvalues --- 0.07362 0.07758 0.07960 0.07964 0.07973 Eigenvalues --- 0.08528 0.08831 0.08870 0.09730 0.09749 Eigenvalues --- 0.10648 0.11877 0.12241 0.15819 0.15999 Eigenvalues --- 0.16632 0.18149 0.18578 0.21700 0.25079 Eigenvalues --- 0.25734 0.27182 0.27587 0.27997 0.29594 Eigenvalues --- 0.30005 0.30231 0.31305 0.31461 0.31484 Eigenvalues --- 0.31551 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31608 0.31734 0.34681 0.36925 0.37243 Eigenvalues --- 0.39070 0.40869 0.67308 RFO step: Lambda=-6.81099100D-04 EMin= 4.42583547D-03 Quartic linear search produced a step of 0.12539. Iteration 1 RMS(Cart)= 0.02882989 RMS(Int)= 0.00095542 Iteration 2 RMS(Cart)= 0.00113003 RMS(Int)= 0.00029377 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00029377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93515 0.00008 0.00109 0.00326 0.00440 2.93955 R2 2.92167 -0.00049 0.00169 0.00202 0.00384 2.92551 R3 2.08563 -0.00046 0.00041 -0.00169 -0.00127 2.08436 R4 2.09047 -0.00088 -0.00007 -0.00346 -0.00353 2.08694 R5 2.93624 0.00028 0.00018 0.00263 0.00277 2.93902 R6 2.09206 0.00005 0.00076 0.00038 0.00114 2.09320 R7 2.86530 -0.00103 0.00144 -0.00201 -0.00056 2.86474 R8 2.93429 0.00035 0.00120 0.00421 0.00545 2.93974 R9 2.93735 0.00006 -0.00023 0.00099 0.00071 2.93806 R10 2.09213 -0.00001 0.00076 0.00018 0.00094 2.09308 R11 2.86514 -0.00104 0.00145 -0.00216 -0.00071 2.86443 R12 2.08585 -0.00050 0.00043 -0.00178 -0.00135 2.08450 R13 2.09068 -0.00093 -0.00006 -0.00361 -0.00366 2.08701 R14 2.08893 0.00051 0.00053 0.00172 0.00225 2.09119 R15 2.93519 0.00077 -0.00095 0.00465 0.00367 2.93885 R16 2.72393 0.00088 -0.00030 0.00317 0.00292 2.72684 R17 2.08945 0.00032 0.00030 0.00088 0.00118 2.09063 R18 2.72413 0.00086 0.00015 0.00393 0.00409 2.72822 R19 2.03775 -0.00038 0.00040 -0.00185 -0.00145 2.03631 R20 2.53822 -0.00238 0.00318 -0.00233 0.00086 2.53908 R21 2.03788 -0.00041 0.00042 -0.00193 -0.00150 2.03638 R22 2.72397 -0.00178 0.00330 -0.01521 -0.01200 2.71196 R23 2.72268 -0.00182 -0.00164 -0.00643 -0.00815 2.71453 R24 2.07715 0.00008 -0.00100 0.00081 -0.00019 2.07696 R25 2.07809 -0.00023 -0.00105 -0.00018 -0.00123 2.07686 A1 1.91803 -0.00005 -0.00015 0.00077 0.00056 1.91859 A2 1.92495 0.00012 -0.00041 0.00136 0.00096 1.92591 A3 1.90563 0.00008 0.00027 0.00077 0.00105 1.90668 A4 1.93531 0.00002 0.00007 -0.00074 -0.00062 1.93469 A5 1.92654 -0.00018 0.00056 -0.00164 -0.00110 1.92544 A6 1.85231 0.00002 -0.00033 -0.00055 -0.00089 1.85142 A7 1.85367 0.00023 0.00095 0.00042 0.00131 1.85498 A8 1.94396 0.00033 0.00155 0.00792 0.00956 1.95352 A9 1.88227 -0.00070 -0.00236 -0.00882 -0.01121 1.87107 A10 1.93088 -0.00025 -0.00210 -0.00399 -0.00610 1.92478 A11 1.88998 0.00023 0.00214 0.00456 0.00677 1.89676 A12 1.95892 0.00017 -0.00012 -0.00020 -0.00032 1.95860 A13 1.85145 0.00035 0.00043 0.00104 0.00142 1.85287 A14 1.94447 0.00035 0.00168 0.00797 0.00972 1.95420 A15 1.88291 -0.00082 -0.00235 -0.00982 -0.01220 1.87072 A16 1.93093 -0.00038 -0.00187 -0.00417 -0.00606 1.92487 A17 1.89033 0.00033 0.00233 0.00558 0.00798 1.89830 A18 1.95945 0.00017 -0.00018 -0.00063 -0.00081 1.95864 A19 1.91798 -0.00005 -0.00030 0.00050 0.00015 1.91813 A20 1.93479 0.00007 0.00005 -0.00025 -0.00015 1.93464 A21 1.92670 -0.00022 0.00059 -0.00192 -0.00136 1.92534 A22 1.92516 0.00007 -0.00037 0.00150 0.00114 1.92630 A23 1.90580 0.00013 0.00038 0.00089 0.00129 1.90708 A24 1.85235 0.00001 -0.00034 -0.00073 -0.00108 1.85127 A25 1.96039 -0.00025 -0.00034 0.00055 0.00011 1.96051 A26 1.91439 -0.00016 0.00000 0.00052 0.00050 1.91489 A27 1.92119 0.00089 -0.00013 0.00440 0.00462 1.92581 A28 1.98491 0.00061 -0.00049 0.00533 0.00497 1.98987 A29 1.83020 -0.00013 -0.00016 -0.00395 -0.00398 1.82622 A30 1.84703 -0.00097 0.00123 -0.00742 -0.00670 1.84033 A31 1.91622 -0.00039 0.00079 0.00027 0.00106 1.91727 A32 1.96024 -0.00020 0.00043 0.00008 0.00040 1.96064 A33 1.92218 0.00084 -0.00016 0.00579 0.00599 1.92817 A34 1.98632 0.00056 0.00045 0.00432 0.00489 1.99121 A35 1.84329 -0.00055 -0.00063 -0.00508 -0.00624 1.83704 A36 1.82952 -0.00023 -0.00105 -0.00573 -0.00664 1.82288 A37 2.07744 -0.00022 0.00023 -0.00361 -0.00355 2.07389 A38 1.99917 0.00053 -0.00060 0.00235 0.00173 2.00090 A39 2.20656 -0.00031 0.00072 0.00126 0.00181 2.20837 A40 1.99928 0.00048 -0.00062 0.00230 0.00166 2.00094 A41 2.07711 -0.00017 0.00027 -0.00337 -0.00328 2.07382 A42 2.20678 -0.00031 0.00069 0.00110 0.00161 2.20839 A43 1.91663 0.00051 -0.00084 0.00011 -0.00274 1.91388 A44 1.91483 0.00079 -0.00055 -0.00006 -0.00254 1.91229 A45 1.88797 0.00010 -0.00047 -0.00542 -0.00760 1.88037 A46 1.89774 0.00029 -0.00167 0.00926 0.00792 1.90566 A47 1.87569 -0.00006 -0.00205 0.00414 0.00243 1.87813 A48 1.90160 -0.00019 0.00143 -0.00688 -0.00509 1.89652 A49 1.88322 -0.00072 0.00130 -0.01060 -0.00892 1.87430 A50 2.01407 0.00056 0.00139 0.00867 0.00996 2.02403 D1 -1.07224 -0.00014 0.00062 0.00155 0.00211 -1.07013 D2 3.10746 -0.00016 0.00171 0.00163 0.00326 3.11071 D3 0.95068 -0.00010 0.00245 0.00280 0.00521 0.95589 D4 1.06663 -0.00006 0.00033 0.00205 0.00235 1.06898 D5 -1.03686 -0.00009 0.00142 0.00212 0.00350 -1.03336 D6 3.08955 -0.00003 0.00216 0.00329 0.00545 3.09500 D7 3.09554 0.00007 -0.00015 0.00261 0.00245 3.09798 D8 0.99205 0.00005 0.00094 0.00269 0.00359 0.99564 D9 -1.16473 0.00011 0.00168 0.00385 0.00554 -1.15918 D10 0.00067 0.00004 0.00016 -0.00018 -0.00002 0.00065 D11 2.13330 0.00014 -0.00048 0.00187 0.00141 2.13471 D12 -2.10242 0.00005 -0.00050 -0.00038 -0.00085 -2.10328 D13 -2.13206 -0.00009 0.00074 -0.00193 -0.00121 -2.13327 D14 0.00056 0.00001 0.00009 0.00013 0.00022 0.00079 D15 2.04803 -0.00008 0.00008 -0.00213 -0.00204 2.04599 D16 2.10348 -0.00002 0.00076 0.00022 0.00094 2.10443 D17 -2.04708 0.00008 0.00011 0.00227 0.00238 -2.04470 D18 0.00039 0.00000 0.00010 0.00002 0.00012 0.00050 D19 -1.15840 -0.00036 -0.00007 -0.00863 -0.00872 -1.16712 D20 1.06703 0.00013 -0.00099 -0.00073 -0.00163 1.06540 D21 3.09250 -0.00062 0.00042 -0.00688 -0.00680 3.08570 D22 0.95352 0.00003 0.00121 -0.00105 0.00017 0.95369 D23 -3.10423 0.00053 0.00030 0.00685 0.00725 -3.09697 D24 -1.07876 -0.00023 0.00170 0.00070 0.00209 -1.07667 D25 3.10707 0.00023 0.00116 -0.00081 0.00035 3.10742 D26 -0.95068 0.00072 0.00025 0.00708 0.00743 -0.94325 D27 1.07478 -0.00003 0.00166 0.00094 0.00227 1.07705 D28 -1.00104 -0.00027 -0.00259 -0.00290 -0.00549 -1.00653 D29 2.14648 -0.00008 -0.01114 -0.00846 -0.01953 2.12695 D30 0.99795 -0.00025 -0.00158 -0.00462 -0.00631 0.99164 D31 -2.13772 -0.00005 -0.01013 -0.01018 -0.02035 -2.15808 D32 3.13448 -0.00031 -0.00283 -0.00661 -0.00952 3.12496 D33 -0.00119 -0.00011 -0.01137 -0.01217 -0.02356 -0.02475 D34 1.07109 0.00023 -0.00086 -0.00088 -0.00168 1.06942 D35 -1.06724 0.00013 -0.00047 -0.00189 -0.00234 -1.06958 D36 -3.09641 0.00000 -0.00007 -0.00238 -0.00244 -3.09885 D37 -3.10964 0.00019 -0.00192 -0.00079 -0.00262 -3.11226 D38 1.03522 0.00009 -0.00153 -0.00180 -0.00329 1.03193 D39 -0.99395 -0.00004 -0.00113 -0.00229 -0.00339 -0.99734 D40 -0.95143 0.00006 -0.00265 -0.00315 -0.00576 -0.95719 D41 -3.08976 -0.00004 -0.00226 -0.00417 -0.00643 -3.09619 D42 1.16426 -0.00016 -0.00186 -0.00465 -0.00652 1.15773 D43 -1.07275 0.00006 -0.00034 0.00201 0.00158 -1.07116 D44 1.15590 0.00034 0.00120 0.00803 0.00925 1.16515 D45 -3.09531 0.00047 0.00006 0.00466 0.00507 -3.09024 D46 3.09922 -0.00036 -0.00158 -0.00590 -0.00761 3.09162 D47 -0.95531 -0.00009 -0.00005 0.00012 0.00006 -0.95525 D48 1.07666 0.00005 -0.00119 -0.00325 -0.00412 1.07255 D49 0.94475 -0.00056 -0.00173 -0.00616 -0.00800 0.93675 D50 -3.10979 -0.00028 -0.00019 -0.00014 -0.00034 -3.11013 D51 -1.07781 -0.00015 -0.00134 -0.00350 -0.00451 -1.08233 D52 -2.14603 0.00007 0.01142 0.00725 0.01860 -2.12743 D53 0.99910 0.00032 0.00247 0.00630 0.00875 1.00785 D54 2.14027 -0.00009 0.01092 0.00822 0.01920 2.15946 D55 -0.99779 0.00016 0.00196 0.00728 0.00935 -0.98844 D56 0.00308 0.00004 0.01178 0.01002 0.02183 0.02491 D57 -3.13498 0.00029 0.00282 0.00907 0.01198 -3.12299 D58 0.00405 -0.00010 0.00095 -0.00090 0.00005 0.00409 D59 -2.21001 0.00005 -0.00060 -0.00460 -0.00521 -2.21522 D60 2.07592 0.00039 0.00082 0.00321 0.00414 2.08006 D61 2.21571 -0.00009 0.00011 0.00438 0.00449 2.22020 D62 0.00166 0.00006 -0.00144 0.00068 -0.00077 0.00089 D63 -1.99560 0.00040 -0.00002 0.00849 0.00858 -1.98702 D64 -2.06783 -0.00052 0.00042 -0.00220 -0.00190 -2.06973 D65 2.00130 -0.00037 -0.00113 -0.00590 -0.00716 1.99415 D66 0.00404 -0.00004 0.00029 0.00192 0.00220 0.00624 D67 -1.97226 0.00072 0.00442 0.05789 0.06230 -1.90996 D68 2.19868 0.00062 0.00500 0.05722 0.06206 2.26075 D69 0.09510 0.00045 0.00505 0.05657 0.06147 0.15656 D70 1.96613 -0.00072 -0.00492 -0.05968 -0.06460 1.90153 D71 -0.10177 -0.00038 -0.00542 -0.06010 -0.06537 -0.16714 D72 -2.20488 -0.00065 -0.00512 -0.05989 -0.06487 -2.26975 D73 0.00171 -0.00008 0.00015 -0.00248 -0.00233 -0.00062 D74 3.13687 -0.00030 0.00941 0.00355 0.01296 -3.13336 D75 -3.13604 0.00019 -0.00955 -0.00350 -0.01305 3.13410 D76 -0.00088 -0.00002 -0.00029 0.00253 0.00224 0.00136 D77 0.16348 0.00071 0.00871 0.09690 0.10551 0.26899 D78 -1.89921 0.00072 0.00820 0.10301 0.11148 -1.78772 D79 2.19260 -0.00011 0.00891 0.08387 0.09249 2.28509 D80 -0.16051 -0.00075 -0.00849 -0.09552 -0.10392 -0.26442 D81 1.89971 -0.00046 -0.00995 -0.09134 -0.10153 1.79818 D82 -2.18474 -0.00036 -0.00652 -0.09203 -0.09831 -2.28304 Item Value Threshold Converged? Maximum Force 0.002381 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.173787 0.001800 NO RMS Displacement 0.028846 0.001200 NO Predicted change in Energy=-3.760768D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386792 -0.409768 0.029732 2 6 0 1.167034 -0.394774 -0.041802 3 6 0 0.254406 2.048117 -0.032594 4 6 0 -0.928730 1.040376 0.035768 5 1 0 -0.804160 -0.981315 -0.816280 6 1 0 -0.703965 -0.941509 0.944206 7 1 0 -1.621607 1.204012 -0.806790 8 1 0 -1.513968 1.227155 0.953543 9 6 0 1.535214 0.308932 -1.378991 10 1 0 1.231845 -0.283313 -2.263183 11 6 0 0.987515 1.764463 -1.373995 12 1 0 0.366209 2.016138 -2.254090 13 1 0 -0.094023 3.098994 -0.000120 14 1 0 1.592190 -1.417288 -0.016273 15 6 0 1.190038 1.718704 1.113572 16 1 0 1.409631 2.482765 1.840991 17 6 0 1.660627 0.460195 1.108639 18 1 0 2.328624 0.022300 1.832010 19 8 0 2.151604 2.608795 -1.501687 20 8 0 2.967312 0.437690 -1.500312 21 6 0 3.340105 1.817530 -1.357096 22 1 0 3.753501 1.967424 -0.349818 23 1 0 4.008530 2.065689 -2.193446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555544 0.000000 3 C 2.540908 2.607813 0.000000 4 C 1.548112 2.541240 1.555643 0.000000 5 H 1.102994 2.197601 3.303359 2.197439 0.000000 6 H 1.104360 2.184438 3.287928 2.191722 1.763784 7 H 2.197458 3.304216 2.198025 1.103068 2.333230 8 H 2.191682 3.287725 2.184855 1.104401 2.917780 9 C 2.489003 1.555260 2.545195 2.933867 2.730211 10 H 2.809526 2.225120 3.371421 3.421317 2.593463 11 C 2.930264 2.543476 1.554756 2.486711 3.325724 12 H 3.415827 3.368684 2.224537 2.805785 3.524456 13 H 3.521081 3.714622 1.107610 2.221696 4.221295 14 H 2.221167 1.107675 3.714695 3.521059 2.563703 15 C 2.862079 2.408777 1.515790 2.472037 3.871854 16 H 3.856753 3.447317 2.243611 3.287438 4.895080 17 C 2.472409 1.515955 2.408603 2.862243 3.443608 18 H 3.287609 2.243749 3.447181 3.856593 4.223152 19 O 4.230889 3.481676 2.464134 3.783142 4.700554 20 O 3.782755 2.461960 3.479588 4.231066 4.087233 21 C 4.557841 3.368460 3.365860 4.557081 5.030004 22 H 4.789272 3.516342 3.514372 4.788672 5.448387 23 H 5.512646 4.330999 4.331632 5.513365 5.860273 6 7 8 9 10 6 H 0.000000 7 H 2.917416 0.000000 8 H 2.315015 1.763773 0.000000 9 C 3.460458 3.330781 3.947323 0.000000 10 H 3.803673 3.532054 4.490916 1.106608 0.000000 11 C 3.944292 2.728249 3.458837 1.555175 2.245827 12 H 4.485760 2.589525 3.800851 2.246536 2.457007 13 H 4.193977 2.564212 2.535645 3.512854 4.280115 14 H 2.534011 4.221921 4.193070 2.200019 2.542509 15 C 3.269964 3.443552 2.752976 2.884350 3.925849 16 H 4.122761 4.223075 3.303264 3.887108 4.952478 17 C 2.753744 3.872363 3.269608 2.495379 3.479345 18 H 3.303591 4.895307 4.121758 3.319967 4.250520 19 O 5.171201 4.085758 4.623149 2.384189 3.128917 20 O 4.621269 4.703871 5.169771 1.442984 2.028217 21 C 5.409509 5.029694 5.408291 2.352441 3.111156 22 H 5.477718 5.448248 5.476584 2.954757 3.884010 23 H 6.410593 5.862059 6.411292 3.141150 3.637671 11 12 13 14 15 11 C 0.000000 12 H 1.106313 0.000000 13 H 2.199598 2.542591 0.000000 14 H 3.511777 4.277764 4.820827 0.000000 15 C 2.496217 3.479699 2.189594 3.357487 0.000000 16 H 3.321186 4.251607 2.455688 4.323560 1.077567 17 C 2.884037 3.924847 3.357291 2.189761 1.343623 18 H 3.887437 4.952037 4.323420 2.455788 2.165713 19 O 1.443712 2.026076 2.745513 4.327671 2.925141 20 O 2.386604 3.134552 4.324915 2.744863 3.410585 21 C 2.353249 3.112570 3.908550 3.913702 3.276699 22 H 2.956486 3.886177 4.025690 4.029738 2.962214 23 H 3.144641 3.643162 4.765432 4.765492 4.358975 16 17 18 19 20 16 H 0.000000 17 C 2.165670 0.000000 18 H 2.626503 1.077606 0.000000 19 O 3.426355 3.416335 4.223130 0.000000 20 O 4.215805 2.917972 3.418309 2.319284 0.000000 21 C 3.794342 3.277630 3.796886 1.435109 1.436470 22 H 3.249454 2.962930 3.251792 2.074664 2.069255 23 H 4.817148 4.358214 4.816827 2.054669 2.053035 21 22 23 21 C 0.000000 22 H 1.099079 0.000000 23 H 1.099025 1.863776 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.044628 -0.771370 -0.544504 2 6 0 -0.728616 -1.304261 0.090995 3 6 0 -0.727728 1.303532 0.101074 4 6 0 -2.044526 0.776728 -0.538102 5 1 0 -2.159766 -1.159696 -1.570439 6 1 0 -2.907161 -1.157176 0.027161 7 1 0 -2.160426 1.173514 -1.560789 8 1 0 -2.906783 1.157818 0.037210 9 6 0 0.431209 -0.775575 -0.800145 10 1 0 0.421633 -1.223410 -1.812041 11 6 0 0.428739 0.779593 -0.796332 12 1 0 0.416845 1.233583 -1.805133 13 1 0 -0.704685 2.409811 0.150227 14 1 0 -0.707568 -2.410980 0.131907 15 6 0 -0.608779 0.666225 1.471223 16 1 0 -0.539946 1.304321 2.336812 17 6 0 -0.608794 -0.677389 1.466056 18 1 0 -0.541145 -1.322162 2.326827 19 8 0 1.707728 1.160131 -0.245257 20 8 0 1.706160 -1.159152 -0.243754 21 6 0 2.370765 0.001223 0.280911 22 1 0 2.275114 -0.003677 1.375809 23 1 0 3.396948 -0.002015 -0.112528 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0317921 1.1653867 1.0542762 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.7016303148 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000496 0.001357 0.000128 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113559458997 A.U. after 12 cycles NFock= 11 Conv=0.28D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000591174 0.000639715 -0.000516919 2 6 -0.000620014 0.001019918 -0.000026118 3 6 0.000057249 -0.001343130 -0.000052357 4 6 0.000780695 -0.000121023 -0.000453693 5 1 0.000127940 0.000262881 0.000054688 6 1 0.000077133 0.000191072 0.000051824 7 1 0.000302554 -0.000101266 0.000084047 8 1 0.000211970 -0.000073532 0.000032622 9 6 -0.000736841 -0.001081241 0.001997462 10 1 0.000437295 -0.000163033 0.000515155 11 6 -0.000032404 0.000527303 0.001591795 12 1 0.000016645 0.000314115 0.000400409 13 1 -0.000159380 -0.000537724 0.000090742 14 1 -0.000455666 0.000340725 0.000085643 15 6 0.000260120 -0.002921200 -0.000734866 16 1 0.000504489 -0.000085111 0.000040330 17 6 -0.001945690 0.002245312 -0.000571081 18 1 0.000361663 0.000419478 -0.000003238 19 8 -0.001668564 0.001106438 -0.002708962 20 8 -0.000978789 -0.001629842 -0.003108818 21 6 0.002308678 -0.000014773 0.002682388 22 1 0.000366369 0.000632755 0.000557924 23 1 0.000193372 0.000372163 -0.000008979 ------------------------------------------------------------------- Cartesian Forces: Max 0.003108818 RMS 0.001023874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003064163 RMS 0.000496343 Search for a local minimum. Step number 7 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -5.28D-04 DEPred=-3.76D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 3.05D-01 DXNew= 3.7650D+00 9.1535D-01 Trust test= 1.40D+00 RLast= 3.05D-01 DXMaxT set to 2.24D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00443 0.00505 0.00793 0.01075 Eigenvalues --- 0.01612 0.02100 0.02855 0.03300 0.03702 Eigenvalues --- 0.04148 0.04510 0.04692 0.04953 0.04966 Eigenvalues --- 0.05057 0.05195 0.05600 0.06677 0.06959 Eigenvalues --- 0.07565 0.07751 0.07962 0.07973 0.08462 Eigenvalues --- 0.08588 0.08791 0.09633 0.09669 0.10013 Eigenvalues --- 0.10555 0.11841 0.12446 0.15997 0.16185 Eigenvalues --- 0.16684 0.18491 0.19966 0.21533 0.25027 Eigenvalues --- 0.25761 0.27201 0.27587 0.27961 0.29598 Eigenvalues --- 0.30010 0.30223 0.31302 0.31461 0.31503 Eigenvalues --- 0.31571 0.31581 0.31582 0.31582 0.31583 Eigenvalues --- 0.31639 0.31804 0.36614 0.37202 0.38418 Eigenvalues --- 0.40375 0.45535 0.70573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.01535229D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.80344 -0.80344 Iteration 1 RMS(Cart)= 0.05619063 RMS(Int)= 0.00900989 Iteration 2 RMS(Cart)= 0.01232683 RMS(Int)= 0.00191949 Iteration 3 RMS(Cart)= 0.00017774 RMS(Int)= 0.00191345 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00191345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93955 -0.00131 0.00354 -0.00282 0.00103 2.94058 R2 2.92551 -0.00142 0.00309 -0.00096 0.00308 2.92859 R3 2.08436 -0.00023 -0.00102 -0.00020 -0.00123 2.08313 R4 2.08694 -0.00007 -0.00284 -0.00149 -0.00433 2.08261 R5 2.93902 -0.00126 0.00223 -0.00423 -0.00227 2.93674 R6 2.09320 -0.00049 0.00092 0.00042 0.00134 2.09454 R7 2.86474 -0.00073 -0.00045 -0.00064 -0.00125 2.86349 R8 2.93974 -0.00129 0.00438 -0.00174 0.00298 2.94272 R9 2.93806 -0.00111 0.00057 -0.00585 -0.00545 2.93262 R10 2.09308 -0.00046 0.00076 0.00052 0.00128 2.09436 R11 2.86443 -0.00068 -0.00057 -0.00033 -0.00100 2.86343 R12 2.08450 -0.00027 -0.00109 -0.00043 -0.00152 2.08298 R13 2.08701 -0.00010 -0.00294 -0.00165 -0.00459 2.08243 R14 2.09119 -0.00044 0.00181 0.00030 0.00211 2.09330 R15 2.93885 0.00022 0.00295 0.00250 0.00538 2.94424 R16 2.72684 0.00037 0.00235 0.00228 0.00485 2.73169 R17 2.09063 -0.00026 0.00095 0.00036 0.00131 2.09194 R18 2.72822 0.00037 0.00328 0.00241 0.00577 2.73399 R19 2.03631 0.00007 -0.00116 0.00277 0.00161 2.03791 R20 2.53908 -0.00306 0.00069 -0.00101 -0.00062 2.53845 R21 2.03638 0.00005 -0.00121 0.00269 0.00148 2.03786 R22 2.71196 0.00184 -0.00964 0.02768 0.01743 2.72939 R23 2.71453 0.00202 -0.00654 0.00281 -0.00405 2.71048 R24 2.07696 0.00074 -0.00015 0.00001 -0.00015 2.07681 R25 2.07686 0.00021 -0.00099 -0.00286 -0.00385 2.07301 A1 1.91859 -0.00003 0.00045 -0.00004 0.00023 1.91882 A2 1.92591 0.00002 0.00077 -0.00061 0.00022 1.92613 A3 1.90668 0.00000 0.00085 0.00037 0.00126 1.90794 A4 1.93469 0.00012 -0.00050 -0.00083 -0.00109 1.93360 A5 1.92544 -0.00021 -0.00088 -0.00080 -0.00183 1.92361 A6 1.85142 0.00010 -0.00071 0.00199 0.00124 1.85266 A7 1.85498 0.00010 0.00105 -0.00052 -0.00011 1.85487 A8 1.95352 -0.00017 0.00768 0.00337 0.01156 1.96508 A9 1.87107 0.00003 -0.00900 -0.00645 -0.01547 1.85560 A10 1.92478 -0.00008 -0.00490 -0.00427 -0.00905 1.91573 A11 1.89676 -0.00005 0.00544 0.00715 0.01297 1.90972 A12 1.95860 0.00017 -0.00026 0.00079 0.00029 1.95889 A13 1.85287 0.00017 0.00114 -0.00032 0.00020 1.85307 A14 1.95420 -0.00020 0.00781 0.00295 0.01128 1.96548 A15 1.87072 0.00000 -0.00980 -0.00570 -0.01553 1.85519 A16 1.92487 -0.00012 -0.00487 -0.00367 -0.00846 1.91642 A17 1.89830 -0.00004 0.00641 0.00647 0.01332 1.91162 A18 1.95864 0.00020 -0.00065 0.00036 -0.00056 1.95808 A19 1.91813 0.00000 0.00012 0.00011 0.00007 1.91820 A20 1.93464 0.00013 -0.00012 -0.00084 -0.00070 1.93394 A21 1.92534 -0.00021 -0.00109 -0.00042 -0.00168 1.92367 A22 1.92630 -0.00003 0.00091 -0.00126 -0.00031 1.92598 A23 1.90708 0.00000 0.00103 0.00060 0.00170 1.90878 A24 1.85127 0.00011 -0.00087 0.00187 0.00097 1.85224 A25 1.96051 -0.00010 0.00009 -0.00436 -0.00491 1.95560 A26 1.91489 -0.00020 0.00040 0.00000 0.00060 1.91549 A27 1.92581 0.00044 0.00371 0.01154 0.01735 1.94316 A28 1.98987 0.00025 0.00399 0.00268 0.00745 1.99732 A29 1.82622 -0.00038 -0.00320 -0.00760 -0.00973 1.81648 A30 1.84033 0.00002 -0.00539 -0.00174 -0.01061 1.82971 A31 1.91727 -0.00045 0.00085 -0.00052 0.00030 1.91758 A32 1.96064 -0.00006 0.00032 -0.00302 -0.00335 1.95728 A33 1.92817 0.00038 0.00481 0.01237 0.01982 1.94799 A34 1.99121 0.00023 0.00393 0.00331 0.00823 1.99944 A35 1.83704 0.00038 -0.00502 -0.00313 -0.01183 1.82521 A36 1.82288 -0.00041 -0.00533 -0.00864 -0.01326 1.80962 A37 2.07389 0.00026 -0.00285 0.00384 0.00060 2.07450 A38 2.00090 0.00024 0.00139 -0.00011 0.00139 2.00229 A39 2.20837 -0.00050 0.00145 -0.00390 -0.00281 2.20556 A40 2.00094 0.00024 0.00133 -0.00024 0.00123 2.00217 A41 2.07382 0.00026 -0.00264 0.00412 0.00123 2.07506 A42 2.20839 -0.00050 0.00129 -0.00398 -0.00292 2.20547 A43 1.91388 0.00011 -0.00221 -0.01623 -0.03120 1.88268 A44 1.91229 0.00029 -0.00204 -0.00993 -0.02473 1.88756 A45 1.88037 -0.00103 -0.00610 -0.02104 -0.03805 1.84232 A46 1.90566 0.00024 0.00636 0.00073 0.00906 1.91472 A47 1.87813 -0.00028 0.00196 -0.01389 -0.00920 1.86893 A48 1.89652 0.00101 -0.00409 0.02090 0.01864 1.91516 A49 1.87430 0.00024 -0.00717 0.00632 0.00184 1.87614 A50 2.02403 -0.00027 0.00800 0.00454 0.01229 2.03632 D1 -1.07013 -0.00031 0.00170 -0.00169 -0.00031 -1.07044 D2 3.11071 -0.00018 0.00262 0.00192 0.00416 3.11488 D3 0.95589 -0.00030 0.00418 0.00321 0.00717 0.96305 D4 1.06898 -0.00017 0.00189 -0.00317 -0.00138 1.06761 D5 -1.03336 -0.00004 0.00281 0.00043 0.00310 -1.03026 D6 3.09500 -0.00016 0.00438 0.00173 0.00610 3.10111 D7 3.09798 -0.00004 0.00197 -0.00090 0.00099 3.09898 D8 0.99564 0.00010 0.00289 0.00270 0.00547 1.00111 D9 -1.15918 -0.00003 0.00445 0.00400 0.00848 -1.15071 D10 0.00065 0.00003 -0.00002 0.00256 0.00255 0.00320 D11 2.13471 0.00008 0.00113 0.00049 0.00174 2.13644 D12 -2.10328 0.00016 -0.00069 0.00201 0.00147 -2.10180 D13 -2.13327 -0.00006 -0.00097 0.00392 0.00284 -2.13043 D14 0.00079 0.00000 0.00018 0.00184 0.00203 0.00281 D15 2.04599 0.00008 -0.00164 0.00337 0.00176 2.04775 D16 2.10443 -0.00013 0.00076 0.00247 0.00311 2.10753 D17 -2.04470 -0.00007 0.00191 0.00040 0.00229 -2.04241 D18 0.00050 0.00001 0.00009 0.00193 0.00203 0.00253 D19 -1.16712 0.00009 -0.00700 -0.00127 -0.00847 -1.17559 D20 1.06540 0.00017 -0.00131 -0.00108 -0.00190 1.06350 D21 3.08570 0.00034 -0.00546 0.00347 -0.00439 3.08131 D22 0.95369 -0.00010 0.00014 0.00006 0.00027 0.95396 D23 -3.09697 -0.00002 0.00583 0.00025 0.00684 -3.09014 D24 -1.07667 0.00015 0.00168 0.00480 0.00435 -1.07232 D25 3.10742 0.00003 0.00028 0.00304 0.00333 3.11075 D26 -0.94325 0.00011 0.00597 0.00323 0.00990 -0.93335 D27 1.07705 0.00028 0.00182 0.00778 0.00741 1.08446 D28 -1.00653 0.00013 -0.00441 -0.00861 -0.01302 -1.01955 D29 2.12695 0.00015 -0.01569 -0.02086 -0.03627 2.09068 D30 0.99164 0.00024 -0.00507 -0.00899 -0.01481 0.97682 D31 -2.15808 0.00026 -0.01635 -0.02124 -0.03805 -2.19613 D32 3.12496 0.00022 -0.00765 -0.00888 -0.01702 3.10794 D33 -0.02475 0.00024 -0.01893 -0.02113 -0.04026 -0.06501 D34 1.06942 0.00033 -0.00135 -0.00064 -0.00161 1.06781 D35 -1.06958 0.00018 -0.00188 0.00118 -0.00056 -1.07014 D36 -3.09885 0.00007 -0.00196 -0.00072 -0.00256 -3.10141 D37 -3.11226 0.00017 -0.00211 -0.00363 -0.00534 -3.11760 D38 1.03193 0.00003 -0.00265 -0.00181 -0.00430 1.02763 D39 -0.99734 -0.00009 -0.00272 -0.00371 -0.00629 -1.00364 D40 -0.95719 0.00029 -0.00463 -0.00521 -0.00963 -0.96682 D41 -3.09619 0.00015 -0.00517 -0.00340 -0.00859 -3.10478 D42 1.15773 0.00003 -0.00524 -0.00529 -0.01058 1.14715 D43 -1.07116 -0.00006 0.00127 -0.00174 -0.00101 -1.07217 D44 1.16515 -0.00016 0.00743 -0.00011 0.00759 1.17274 D45 -3.09024 -0.00047 0.00408 -0.00480 0.00166 -3.08858 D46 3.09162 0.00015 -0.00611 -0.00304 -0.00994 3.08167 D47 -0.95525 0.00004 0.00005 -0.00140 -0.00135 -0.95660 D48 1.07255 -0.00026 -0.00331 -0.00610 -0.00727 1.06527 D49 0.93675 0.00001 -0.00643 -0.00542 -0.01257 0.92417 D50 -3.11013 -0.00010 -0.00027 -0.00378 -0.00397 -3.11410 D51 -1.08233 -0.00041 -0.00363 -0.00848 -0.00990 -1.09223 D52 -2.12743 -0.00013 0.01494 0.02775 0.04241 -2.08502 D53 1.00785 -0.00016 0.00703 0.00050 0.00753 1.01539 D54 2.15946 -0.00031 0.01542 0.02785 0.04372 2.20319 D55 -0.98844 -0.00034 0.00751 0.00060 0.00884 -0.97960 D56 0.02491 -0.00026 0.01754 0.02774 0.04549 0.07040 D57 -3.12299 -0.00029 0.00963 0.00049 0.01061 -3.11239 D58 0.00409 -0.00007 0.00004 0.00255 0.00263 0.00673 D59 -2.21522 0.00020 -0.00418 0.00444 0.00037 -2.21485 D60 2.08006 0.00036 0.00333 0.01511 0.01947 2.09953 D61 2.22020 -0.00018 0.00360 -0.00121 0.00236 2.22256 D62 0.00089 0.00009 -0.00062 0.00068 0.00010 0.00098 D63 -1.98702 0.00025 0.00690 0.01134 0.01920 -1.96782 D64 -2.06973 -0.00050 -0.00153 -0.01009 -0.01215 -2.08188 D65 1.99415 -0.00023 -0.00575 -0.00819 -0.01442 1.97973 D66 0.00624 -0.00007 0.00176 0.00247 0.00469 0.01093 D67 -1.90996 0.00059 0.05005 0.09648 0.14652 -1.76344 D68 2.26075 0.00070 0.04986 0.10006 0.14905 2.40979 D69 0.15656 0.00059 0.04938 0.10143 0.14999 0.30656 D70 1.90153 -0.00059 -0.05190 -0.09987 -0.15114 1.75039 D71 -0.16714 -0.00047 -0.05252 -0.10380 -0.15477 -0.32191 D72 -2.26975 -0.00071 -0.05212 -0.10207 -0.15271 -2.42246 D73 -0.00062 0.00001 -0.00187 0.00584 0.00396 0.00334 D74 -3.13336 -0.00002 0.01041 0.01915 0.02921 -3.10415 D75 3.13410 -0.00002 -0.01048 -0.02384 -0.03397 3.10013 D76 0.00136 -0.00005 0.00180 -0.01053 -0.00872 -0.00736 D77 0.26899 0.00064 0.08477 0.16863 0.25150 0.52049 D78 -1.78772 -0.00011 0.08957 0.15518 0.24592 -1.54181 D79 2.28509 0.00026 0.07431 0.15836 0.23085 2.51593 D80 -0.26442 -0.00072 -0.08349 -0.16730 -0.24907 -0.51349 D81 1.79818 -0.00046 -0.08157 -0.16674 -0.24967 1.54851 D82 -2.28304 0.00000 -0.07898 -0.14380 -0.22090 -2.50394 Item Value Threshold Converged? Maximum Force 0.003064 0.000450 NO RMS Force 0.000496 0.000300 NO Maximum Displacement 0.434155 0.001800 NO RMS Displacement 0.066432 0.001200 NO Predicted change in Energy=-4.045972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.365237 -0.402618 0.046459 2 6 0 1.186614 -0.389158 -0.067518 3 6 0 0.274544 2.056925 -0.059367 4 6 0 -0.907238 1.049236 0.054134 5 1 0 -0.805687 -0.980261 -0.782697 6 1 0 -0.658265 -0.923394 0.972464 7 1 0 -1.623506 1.204132 -0.769247 8 1 0 -1.464395 1.242830 0.984963 9 6 0 1.518047 0.301274 -1.419757 10 1 0 1.195978 -0.307465 -2.287379 11 6 0 0.967966 1.758952 -1.415350 12 1 0 0.321634 2.009444 -2.278468 13 1 0 -0.061663 3.112672 -0.033586 14 1 0 1.623698 -1.407562 -0.049653 15 6 0 1.222400 1.730268 1.076804 16 1 0 1.428118 2.487112 1.816973 17 6 0 1.689902 0.470955 1.073984 18 1 0 2.345806 0.030776 1.808118 19 8 0 2.136350 2.589631 -1.610239 20 8 0 2.944971 0.444713 -1.601197 21 6 0 3.301215 1.798518 -1.288801 22 1 0 3.523756 1.885512 -0.216089 23 1 0 4.096134 2.098821 -1.982565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556088 0.000000 3 C 2.543593 2.610605 0.000000 4 C 1.549743 2.543224 1.557218 0.000000 5 H 1.102346 2.197759 3.303725 2.197602 0.000000 6 H 1.102071 2.184159 3.288938 2.190111 1.762259 7 H 2.197786 3.305718 2.198586 1.102266 2.332506 8 H 2.190076 3.286175 2.185700 1.101973 2.915587 9 C 2.488375 1.554058 2.545441 2.934929 2.729087 10 H 2.809492 2.221384 3.376895 3.427367 2.592949 11 C 2.930307 2.545355 1.551874 2.485854 3.324061 12 H 3.419812 3.374875 2.220108 2.805915 3.527962 13 H 3.529281 3.717816 1.108287 2.231694 4.226918 14 H 2.230474 1.108382 3.717927 3.528777 2.573296 15 C 2.851561 2.408883 1.515263 2.458662 3.862362 16 H 3.834238 3.447109 2.244203 3.260211 4.875535 17 C 2.458156 1.515295 2.408946 2.849498 3.432382 18 H 3.262059 2.244567 3.447160 3.833539 4.203144 19 O 4.237467 3.486426 2.480987 3.795574 4.699418 20 O 3.793444 2.477768 3.479605 4.236164 4.094866 21 C 4.480043 3.278567 3.277045 4.480623 4.984415 22 H 4.519816 3.264725 3.257503 4.517310 5.222812 23 H 5.502541 4.280508 4.278433 5.503045 5.911706 6 7 8 9 10 6 H 0.000000 7 H 2.914038 0.000000 8 H 2.311391 1.761836 0.000000 9 C 3.458160 3.332817 3.945144 0.000000 10 H 3.800548 3.541065 4.493242 1.107727 0.000000 11 C 3.942241 2.727820 3.456047 1.558022 2.254441 12 H 4.486680 2.590337 3.798365 2.255356 2.476413 13 H 4.202130 2.573534 2.549786 3.510115 4.284691 14 H 2.546861 4.228841 4.198967 2.192822 2.529937 15 C 3.254184 3.432770 2.732196 2.891756 3.933292 16 H 4.086287 4.200831 3.256856 3.906712 4.970841 17 C 2.732838 3.861828 3.248584 2.505408 3.485493 18 H 3.260859 4.875963 4.082192 3.343282 4.267272 19 O 5.178955 4.094312 4.638352 2.378057 3.120253 20 O 4.634519 4.705300 5.173753 1.445548 2.023757 21 C 5.310331 4.987596 5.309410 2.332077 3.140756 22 H 5.176091 5.221549 5.170804 2.825154 3.810241 23 H 6.361627 5.914972 6.360693 3.192877 3.780744 11 12 13 14 15 11 C 0.000000 12 H 1.107007 0.000000 13 H 2.191338 2.530518 0.000000 14 H 3.510260 4.282396 4.824232 0.000000 15 C 2.505273 3.485279 2.189252 3.357964 0.000000 16 H 3.345126 4.269088 2.456693 4.323312 1.078417 17 C 2.894289 3.934213 3.357582 2.189924 1.343292 18 H 3.908425 4.971176 4.322715 2.457960 2.164517 19 O 1.446765 2.018995 2.755116 4.321549 2.965470 20 O 2.381242 3.128734 4.314540 2.753902 3.433889 21 C 2.337014 3.146718 3.822501 3.824723 3.149956 22 H 2.826006 3.810820 3.794003 3.805556 2.644223 23 H 3.197292 3.787135 4.702519 4.705721 4.213540 16 17 18 19 20 16 H 0.000000 17 C 2.164591 0.000000 18 H 2.622178 1.078389 0.000000 19 O 3.501126 3.448645 4.275135 0.000000 20 O 4.261000 2.955077 3.486227 2.292296 0.000000 21 C 3.691678 3.153016 3.691697 1.444331 1.434325 22 H 2.981101 2.651091 2.987479 2.089099 2.080725 23 H 4.658923 4.216917 4.659371 2.054331 2.051021 21 22 23 21 C 0.000000 22 H 1.099001 0.000000 23 H 1.096989 1.869105 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.036089 -0.769482 -0.537741 2 6 0 -0.712863 -1.305924 0.080900 3 6 0 -0.709593 1.304599 0.101370 4 6 0 -2.036078 0.780194 -0.523423 5 1 0 -2.161971 -1.151236 -1.564184 6 1 0 -2.891462 -1.155643 0.039992 7 1 0 -2.164806 1.181163 -1.542071 8 1 0 -2.889881 1.155628 0.063445 9 6 0 0.436262 -0.773379 -0.819657 10 1 0 0.416182 -1.226005 -1.830491 11 6 0 0.433097 0.784615 -0.810872 12 1 0 0.410196 1.250352 -1.814878 13 1 0 -0.672429 2.410913 0.156046 14 1 0 -0.678054 -2.413160 0.117300 15 6 0 -0.599528 0.660045 1.468286 16 1 0 -0.565798 1.292767 2.340931 17 6 0 -0.603565 -0.683201 1.457995 18 1 0 -0.567290 -1.329332 2.320619 19 8 0 1.734640 1.148467 -0.294415 20 8 0 1.730976 -1.143826 -0.294210 21 6 0 2.281384 -0.004779 0.381743 22 1 0 1.959315 -0.005503 1.432492 23 1 0 3.362908 -0.003204 0.198201 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0233933 1.1752379 1.0681827 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.3482535654 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.001852 0.003069 0.000214 Ang= -0.41 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113495009837 A.U. after 12 cycles NFock= 11 Conv=0.59D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000591312 0.000931999 -0.001795717 2 6 -0.000404910 0.001199032 0.000063247 3 6 -0.000085323 -0.001366107 0.000641877 4 6 0.001310288 -0.000043665 -0.001803413 5 1 0.000000499 0.000082775 -0.000214585 6 1 -0.000187168 -0.000477492 0.000892536 7 1 0.000074346 -0.000056597 -0.000243761 8 1 -0.000373677 0.000292015 0.000921128 9 6 -0.000994526 -0.001969046 0.000546389 10 1 0.000577151 0.000780167 0.000773138 11 6 0.000675368 0.001558515 -0.000964945 12 1 0.000307252 -0.000507131 0.000529490 13 1 -0.000970154 -0.001137471 0.000619581 14 1 -0.001436508 0.000330355 0.000637294 15 6 -0.000796279 -0.002233474 0.000817843 16 1 0.001107046 0.000124013 -0.000710157 17 6 -0.001324448 0.001421894 0.000320165 18 1 0.000692492 0.000523197 -0.000572264 19 8 0.000319554 -0.001488491 0.001671228 20 8 -0.001383313 -0.003296435 -0.000679987 21 6 0.000498254 0.004339929 -0.001321383 22 1 0.001478839 0.000939994 -0.000199284 23 1 0.000323905 0.000052024 0.000071579 ------------------------------------------------------------------- Cartesian Forces: Max 0.004339929 RMS 0.001124887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003884223 RMS 0.000682193 Search for a local minimum. Step number 8 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 DE= 6.44D-05 DEPred=-4.05D-04 R=-1.59D-01 Trust test=-1.59D-01 RLast= 7.14D-01 DXMaxT set to 1.12D+00 ITU= -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00443 0.00507 0.00554 0.00804 0.01078 Eigenvalues --- 0.01606 0.02103 0.02832 0.03312 0.03708 Eigenvalues --- 0.04117 0.04515 0.04694 0.04976 0.04993 Eigenvalues --- 0.05062 0.05204 0.05646 0.06715 0.06985 Eigenvalues --- 0.07606 0.07713 0.07961 0.07968 0.08378 Eigenvalues --- 0.08636 0.08672 0.09579 0.09619 0.10062 Eigenvalues --- 0.10286 0.11671 0.12484 0.15955 0.16137 Eigenvalues --- 0.16749 0.18329 0.20296 0.21059 0.24971 Eigenvalues --- 0.25775 0.27218 0.27572 0.27947 0.29602 Eigenvalues --- 0.29999 0.30253 0.31296 0.31461 0.31506 Eigenvalues --- 0.31579 0.31581 0.31582 0.31582 0.31582 Eigenvalues --- 0.31689 0.31799 0.36591 0.37204 0.37834 Eigenvalues --- 0.40380 0.44287 0.69162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.17236462D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.39799 0.23858 0.36343 Iteration 1 RMS(Cart)= 0.05255415 RMS(Int)= 0.00291469 Iteration 2 RMS(Cart)= 0.00344467 RMS(Int)= 0.00079783 Iteration 3 RMS(Cart)= 0.00000403 RMS(Int)= 0.00079782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94058 -0.00098 -0.00222 -0.00020 -0.00256 2.93802 R2 2.92859 -0.00128 -0.00325 -0.00101 -0.00467 2.92392 R3 2.08313 0.00012 0.00120 -0.00066 0.00054 2.08367 R4 2.08261 0.00103 0.00389 -0.00019 0.00370 2.08631 R5 2.93674 -0.00051 0.00036 0.00074 0.00119 2.93793 R6 2.09454 -0.00086 -0.00122 -0.00090 -0.00212 2.09242 R7 2.86349 -0.00018 0.00095 -0.00160 -0.00062 2.86287 R8 2.94272 -0.00136 -0.00377 -0.00050 -0.00440 2.93831 R9 2.93262 0.00017 0.00302 0.00145 0.00458 2.93720 R10 2.09436 -0.00077 -0.00111 -0.00086 -0.00198 2.09238 R11 2.86343 -0.00020 0.00086 -0.00155 -0.00062 2.86281 R12 2.08298 0.00013 0.00140 -0.00072 0.00068 2.08366 R13 2.08243 0.00102 0.00409 -0.00027 0.00382 2.08625 R14 2.09330 -0.00120 -0.00209 -0.00087 -0.00296 2.09034 R15 2.94424 -0.00003 -0.00457 0.00359 -0.00095 2.94328 R16 2.73169 0.00093 -0.00398 0.00258 -0.00148 2.73021 R17 2.09194 -0.00071 -0.00122 -0.00044 -0.00166 2.09028 R18 2.73399 0.00046 -0.00496 0.00167 -0.00334 2.73065 R19 2.03791 -0.00019 -0.00044 -0.00019 -0.00064 2.03728 R20 2.53845 -0.00217 0.00006 -0.00289 -0.00271 2.53575 R21 2.03786 -0.00018 -0.00034 -0.00025 -0.00059 2.03727 R22 2.72939 -0.00118 -0.00613 -0.00387 -0.00979 2.71960 R23 2.71048 0.00388 0.00540 0.00244 0.00804 2.71852 R24 2.07681 0.00018 0.00016 0.00080 0.00096 2.07777 R25 2.07301 0.00020 0.00276 0.00019 0.00295 2.07596 A1 1.91882 -0.00012 -0.00034 0.00018 -0.00011 1.91871 A2 1.92613 0.00000 -0.00048 0.00032 -0.00019 1.92595 A3 1.90794 0.00002 -0.00114 0.00022 -0.00094 1.90701 A4 1.93360 0.00029 0.00088 -0.00054 0.00026 1.93386 A5 1.92361 -0.00024 0.00150 -0.00075 0.00080 1.92442 A6 1.85266 0.00005 -0.00042 0.00058 0.00017 1.85283 A7 1.85487 -0.00036 -0.00041 -0.00305 -0.00320 1.85166 A8 1.96508 -0.00053 -0.01043 -0.00145 -0.01208 1.95300 A9 1.85560 0.00056 0.01339 0.00080 0.01418 1.86978 A10 1.91573 0.00015 0.00766 0.00164 0.00923 1.92496 A11 1.90972 0.00021 -0.01027 0.00182 -0.00856 1.90116 A12 1.95889 -0.00003 -0.00006 0.00012 0.00016 1.95905 A13 1.85307 -0.00034 -0.00064 -0.00176 -0.00216 1.85091 A14 1.96548 -0.00063 -0.01033 -0.00174 -0.01226 1.95322 A15 1.85519 0.00060 0.01378 -0.00037 0.01343 1.86861 A16 1.91642 0.00021 0.00729 0.00140 0.00862 1.92504 A17 1.91162 0.00013 -0.01092 0.00243 -0.00860 1.90302 A18 1.95808 0.00003 0.00063 -0.00001 0.00071 1.95879 A19 1.91820 0.00005 -0.00009 0.00002 -0.00002 1.91818 A20 1.93394 0.00020 0.00048 -0.00003 0.00035 1.93429 A21 1.92367 -0.00022 0.00150 -0.00093 0.00063 1.92430 A22 1.92598 -0.00002 -0.00022 0.00058 0.00035 1.92634 A23 1.90878 -0.00013 -0.00149 -0.00034 -0.00185 1.90693 A24 1.85224 0.00010 -0.00019 0.00070 0.00052 1.85276 A25 1.95560 -0.00030 0.00292 -0.00225 0.00090 1.95649 A26 1.91549 -0.00026 -0.00054 -0.00022 -0.00083 1.91466 A27 1.94316 0.00157 -0.01212 0.00966 -0.00343 1.93973 A28 1.99732 0.00030 -0.00629 0.00246 -0.00413 1.99319 A29 1.81648 -0.00066 0.00731 -0.00498 0.00194 1.81843 A30 1.82971 -0.00059 0.00883 -0.00443 0.00587 1.83558 A31 1.91758 -0.00051 -0.00057 -0.00159 -0.00220 1.91538 A32 1.95728 -0.00028 0.00187 -0.00340 -0.00132 1.95597 A33 1.94799 0.00113 -0.01411 0.00890 -0.00628 1.94171 A34 1.99944 0.00012 -0.00673 0.00114 -0.00592 1.99352 A35 1.82521 0.00009 0.00939 -0.00130 0.00961 1.83482 A36 1.80962 -0.00042 0.01039 -0.00303 0.00703 1.81665 A37 2.07450 0.00027 0.00093 0.00088 0.00169 2.07619 A38 2.00229 -0.00002 -0.00147 0.00077 -0.00081 2.00148 A39 2.20556 -0.00024 0.00104 -0.00096 -0.00004 2.20552 A40 2.00217 0.00005 -0.00135 0.00059 -0.00079 2.00139 A41 2.07506 0.00019 0.00045 0.00069 0.00118 2.07623 A42 2.20547 -0.00024 0.00117 -0.00113 0.00007 2.20554 A43 1.88268 0.00202 0.01978 0.00189 0.02703 1.90971 A44 1.88756 0.00095 0.01581 0.00142 0.02267 1.91023 A45 1.84232 -0.00191 0.02567 -0.00571 0.02451 1.86684 A46 1.91472 0.00032 -0.00833 0.00476 -0.00450 1.91022 A47 1.86893 0.00082 0.00465 0.00149 0.00518 1.87411 A48 1.91516 0.00088 -0.00938 0.00302 -0.00721 1.90795 A49 1.87614 0.00075 0.00213 -0.00386 -0.00280 1.87333 A50 2.03632 -0.00100 -0.01102 -0.00048 -0.01141 2.02491 D1 -1.07044 -0.00071 -0.00058 -0.00157 -0.00203 -1.07247 D2 3.11488 -0.00036 -0.00369 -0.00076 -0.00432 3.11056 D3 0.96305 -0.00038 -0.00621 -0.00056 -0.00667 0.95638 D4 1.06761 -0.00042 -0.00003 -0.00191 -0.00190 1.06570 D5 -1.03026 -0.00007 -0.00314 -0.00110 -0.00419 -1.03445 D6 3.10111 -0.00009 -0.00565 -0.00090 -0.00655 3.09456 D7 3.09898 -0.00035 -0.00149 -0.00090 -0.00236 3.09662 D8 1.00111 0.00000 -0.00460 -0.00009 -0.00465 0.99646 D9 -1.15071 -0.00002 -0.00712 0.00012 -0.00700 -1.15771 D10 0.00320 -0.00004 -0.00153 -0.00140 -0.00294 0.00026 D11 2.13644 0.00011 -0.00156 -0.00068 -0.00228 2.13416 D12 -2.10180 0.00023 -0.00058 -0.00040 -0.00104 -2.10284 D13 -2.13043 -0.00015 -0.00127 -0.00157 -0.00281 -2.13323 D14 0.00281 -0.00001 -0.00130 -0.00084 -0.00214 0.00067 D15 2.04775 0.00011 -0.00032 -0.00057 -0.00090 2.04685 D16 2.10753 -0.00024 -0.00221 -0.00149 -0.00366 2.10387 D17 -2.04241 -0.00010 -0.00224 -0.00077 -0.00300 -2.04541 D18 0.00253 0.00002 -0.00126 -0.00049 -0.00176 0.00077 D19 -1.17559 0.00057 0.00827 0.00246 0.01081 -1.16478 D20 1.06350 0.00053 0.00174 0.00381 0.00535 1.06885 D21 3.08131 0.00058 0.00511 0.00391 0.01002 3.09133 D22 0.95396 -0.00019 -0.00022 -0.00020 -0.00048 0.95348 D23 -3.09014 -0.00023 -0.00675 0.00114 -0.00593 -3.09607 D24 -1.07232 -0.00019 -0.00338 0.00124 -0.00127 -1.07360 D25 3.11075 0.00000 -0.00213 0.00224 0.00009 3.11084 D26 -0.93335 -0.00003 -0.00866 0.00359 -0.00537 -0.93872 D27 1.08446 0.00001 -0.00528 0.00369 -0.00070 1.08376 D28 -1.01955 0.00046 0.00984 0.00396 0.01380 -1.00575 D29 2.09068 0.00051 0.02893 0.00875 0.03757 2.12824 D30 0.97682 0.00043 0.01121 0.00170 0.01323 0.99006 D31 -2.19613 0.00048 0.03031 0.00649 0.03700 -2.15913 D32 3.10794 0.00075 0.01371 0.00515 0.01905 3.12699 D33 -0.06501 0.00080 0.03280 0.00994 0.04282 -0.02220 D34 1.06781 0.00064 0.00158 0.00325 0.00471 1.07252 D35 -1.07014 0.00036 0.00119 0.00289 0.00405 -1.06609 D36 -3.10141 0.00032 0.00243 0.00190 0.00431 -3.09710 D37 -3.11760 0.00031 0.00417 0.00283 0.00685 -3.11075 D38 1.02763 0.00003 0.00379 0.00247 0.00619 1.03382 D39 -1.00364 -0.00001 0.00502 0.00148 0.00645 -0.99719 D40 -0.96682 0.00036 0.00789 0.00149 0.00927 -0.95755 D41 -3.10478 0.00009 0.00751 0.00112 0.00861 -3.09617 D42 1.14715 0.00005 0.00874 0.00013 0.00886 1.15601 D43 -1.07217 -0.00035 0.00003 0.00033 0.00055 -1.07162 D44 1.17274 -0.00082 -0.00793 -0.00211 -0.01012 1.16262 D45 -3.08858 -0.00081 -0.00284 -0.00235 -0.00618 -3.09476 D46 3.08167 0.00050 0.00875 0.00269 0.01176 3.09344 D47 -0.95660 0.00003 0.00079 0.00025 0.00109 -0.95551 D48 1.06527 0.00004 0.00588 0.00001 0.00502 1.07030 D49 0.92417 0.00023 0.01048 0.00015 0.01093 0.93510 D50 -3.11410 -0.00024 0.00252 -0.00230 0.00026 -3.11384 D51 -1.09223 -0.00023 0.00760 -0.00254 0.00419 -1.08804 D52 -2.08502 -0.00054 -0.03229 -0.01435 -0.04653 -2.13154 D53 1.01539 -0.00032 -0.00771 0.00256 -0.00515 1.01024 D54 2.20319 -0.00052 -0.03330 -0.01328 -0.04680 2.15639 D55 -0.97960 -0.00030 -0.00872 0.00363 -0.00542 -0.98502 D56 0.07040 -0.00090 -0.03532 -0.01677 -0.05218 0.01821 D57 -3.11239 -0.00068 -0.01074 0.00014 -0.01080 -3.12319 D58 0.00673 -0.00014 -0.00160 -0.00330 -0.00490 0.00183 D59 -2.21485 0.00058 0.00167 0.00176 0.00343 -2.21142 D60 2.09953 0.00098 -0.01323 0.00564 -0.00798 2.09156 D61 2.22256 -0.00052 -0.00305 -0.00459 -0.00763 2.21493 D62 0.00098 0.00020 0.00022 0.00047 0.00069 0.00168 D63 -1.96782 0.00060 -0.01468 0.00435 -0.01071 -1.97853 D64 -2.08188 -0.00153 0.00801 -0.01207 -0.00374 -2.08562 D65 1.97973 -0.00081 0.01128 -0.00701 0.00459 1.98431 D66 0.01093 -0.00041 -0.00362 -0.00313 -0.00682 0.00411 D67 -1.76344 -0.00043 -0.11085 0.00850 -0.10244 -1.86588 D68 2.40979 -0.00050 -0.11229 0.00912 -0.10287 2.30692 D69 0.30656 -0.00028 -0.11264 0.01059 -0.10174 0.20482 D70 1.75039 0.00024 0.11446 -0.00428 0.11023 1.86062 D71 -0.32191 0.00022 0.11693 -0.00618 0.11040 -0.21151 D72 -2.42246 0.00023 0.11551 -0.00555 0.10963 -2.31283 D73 0.00334 -0.00007 -0.00154 -0.00471 -0.00625 -0.00291 D74 -3.10415 -0.00013 -0.02229 -0.00996 -0.03210 -3.13625 D75 3.10013 0.00019 0.02519 0.01374 0.03876 3.13889 D76 -0.00736 0.00012 0.00444 0.00848 0.01291 0.00555 D77 0.52049 -0.00118 -0.18975 0.01178 -0.17725 0.34323 D78 -1.54181 -0.00132 -0.18856 0.00897 -0.18011 -1.72192 D79 2.51593 -0.00084 -0.17259 0.00540 -0.16642 2.34951 D80 -0.51349 0.00106 0.18771 -0.01411 0.17306 -0.34043 D81 1.54851 0.00082 0.18720 -0.01014 0.17769 1.72620 D82 -2.50394 0.00069 0.16871 -0.01140 0.15672 -2.34723 Item Value Threshold Converged? Maximum Force 0.003884 0.000450 NO RMS Force 0.000682 0.000300 NO Maximum Displacement 0.347309 0.001800 NO RMS Displacement 0.052391 0.001200 NO Predicted change in Energy=-6.698731D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.382369 -0.407905 0.031793 2 6 0 1.170457 -0.393059 -0.043747 3 6 0 0.258117 2.048746 -0.035063 4 6 0 -0.924140 1.041410 0.037184 5 1 0 -0.801871 -0.979633 -0.812565 6 1 0 -0.697417 -0.937246 0.947993 7 1 0 -1.618455 1.203517 -0.803904 8 1 0 -1.506219 1.228422 0.956429 9 6 0 1.529992 0.306011 -1.385046 10 1 0 1.219122 -0.291805 -2.262296 11 6 0 0.983323 1.764433 -1.380084 12 1 0 0.352730 2.015656 -2.253444 13 1 0 -0.091194 3.098909 -0.001548 14 1 0 1.594973 -1.415375 -0.017686 15 6 0 1.193628 1.719076 1.109999 16 1 0 1.419125 2.483193 1.836315 17 6 0 1.664907 0.462712 1.104427 18 1 0 2.335665 0.028344 1.828068 19 8 0 2.148819 2.604543 -1.534519 20 8 0 2.960668 0.439010 -1.536139 21 6 0 3.336666 1.814395 -1.345213 22 1 0 3.707544 1.951008 -0.319199 23 1 0 4.037070 2.076951 -2.149770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554733 0.000000 3 C 2.539651 2.606694 0.000000 4 C 1.547274 2.539997 1.554888 0.000000 5 H 1.102631 2.196640 3.301388 2.195822 0.000000 6 H 1.104029 2.183722 3.285665 2.189989 1.764163 7 H 2.196128 3.302261 2.197055 1.102625 2.330886 8 H 2.189876 3.285445 2.183775 1.103993 2.915639 9 C 2.484800 1.554685 2.545043 2.930241 2.723637 10 H 2.800196 2.221392 3.370798 3.414475 2.580550 11 C 2.928747 2.544717 1.554297 2.483913 3.322483 12 H 3.411206 3.369473 2.220644 2.797593 3.518663 13 H 3.519039 3.713137 1.107241 2.220046 4.218686 14 H 2.219758 1.107259 3.713169 3.519194 2.562531 15 C 2.858381 2.406820 1.514936 2.468826 3.867984 16 H 3.854883 3.445183 2.244714 3.287324 4.892908 17 C 2.469788 1.514968 2.406865 2.859555 3.440960 18 H 3.287039 2.244767 3.445213 3.854853 4.222925 19 O 4.234983 3.487866 2.476294 3.789025 4.698308 20 O 3.788347 2.474758 3.485436 4.234379 4.085684 21 C 4.545985 3.355462 3.353935 4.545657 5.021732 22 H 4.734453 3.465159 3.462489 4.733589 5.400638 23 H 5.519526 4.330560 4.330504 5.519847 5.877599 6 7 8 9 10 6 H 0.000000 7 H 2.915531 0.000000 8 H 2.311784 1.764084 0.000000 9 C 3.456893 3.325051 3.943593 0.000000 10 H 3.794163 3.523455 4.483165 1.106162 0.000000 11 C 3.942575 2.723207 3.456070 1.557519 2.249892 12 H 4.480138 2.578043 3.791927 2.250099 2.464770 13 H 4.190427 2.562970 2.533523 3.513202 4.280754 14 H 2.533021 4.219343 4.189983 2.199333 2.538100 15 C 3.264712 3.440441 2.748363 2.887064 3.926407 16 H 4.119255 4.223177 3.302467 3.889675 4.953708 17 C 2.750441 3.869236 3.265617 2.498045 3.478914 18 H 3.302496 4.893197 4.118254 3.324200 4.252087 19 O 5.177662 4.085220 4.632260 2.385065 3.127751 20 O 4.631046 4.699895 5.175824 1.444767 2.023458 21 C 5.394826 5.021893 5.393928 2.353907 3.124278 22 H 5.417699 5.399995 5.415965 2.929808 3.872736 23 H 6.410685 5.878708 6.410657 3.163301 3.683001 11 12 13 14 15 11 C 0.000000 12 H 1.106127 0.000000 13 H 2.199040 2.538019 0.000000 14 H 3.513036 4.279458 4.818940 0.000000 15 C 2.499360 3.479629 2.188662 3.355225 0.000000 16 H 3.324419 4.252283 2.457216 4.320541 1.078081 17 C 2.886490 3.925396 3.355086 2.188891 1.341859 18 H 3.890383 4.953805 4.320360 2.457592 2.162972 19 O 1.444997 2.022270 2.758995 4.332121 2.947866 20 O 2.385581 3.130764 4.329422 2.758545 3.429730 21 C 2.354132 3.125582 3.899441 3.902210 3.260332 22 H 2.929449 3.873017 3.981079 3.985775 2.901064 23 H 3.164721 3.686308 4.764643 4.765078 4.340430 16 17 18 19 20 16 H 0.000000 17 C 2.162963 0.000000 18 H 2.620381 1.078077 0.000000 19 O 3.451043 3.433022 4.240130 0.000000 20 O 4.234204 2.941454 3.446327 2.312711 0.000000 21 C 3.774437 3.259227 3.776466 1.439150 1.438579 22 H 3.188466 2.900706 3.192091 2.081763 2.079641 23 H 4.786182 4.338516 4.786937 2.054843 2.053785 21 22 23 21 C 0.000000 22 H 1.099509 0.000000 23 H 1.098550 1.864254 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.041208 -0.771563 -0.545835 2 6 0 -0.727865 -1.303669 0.093844 3 6 0 -0.726786 1.303015 0.100885 4 6 0 -2.040894 0.775705 -0.541566 5 1 0 -2.152991 -1.160298 -1.571596 6 1 0 -2.905422 -1.155284 0.024053 7 1 0 -2.153186 1.170578 -1.564918 8 1 0 -2.904522 1.156489 0.031105 9 6 0 0.430620 -0.777189 -0.799339 10 1 0 0.415699 -1.228577 -1.809102 11 6 0 0.429936 0.780326 -0.796126 12 1 0 0.412927 1.236186 -1.803806 13 1 0 -0.705435 2.408983 0.149487 14 1 0 -0.707816 -2.409938 0.136162 15 6 0 -0.615482 0.666836 1.471256 16 1 0 -0.546276 1.303745 2.338328 17 6 0 -0.613980 -0.675017 1.467509 18 1 0 -0.548147 -1.316626 2.331369 19 8 0 1.718489 1.156881 -0.261473 20 8 0 1.716833 -1.155829 -0.261155 21 6 0 2.356604 -0.000208 0.308707 22 1 0 2.206594 -0.001505 1.397933 23 1 0 3.400329 -0.001587 -0.034002 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0289970 1.1641571 1.0553329 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.6844388005 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002234 -0.001779 -0.000176 Ang= 0.33 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.113892991113 A.U. after 13 cycles NFock= 12 Conv=0.48D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162240 0.000233532 -0.000446466 2 6 0.000032224 0.000777873 -0.000292158 3 6 0.000272425 -0.000635727 -0.000069184 4 6 0.000311138 -0.000050551 -0.000408438 5 1 -0.000006641 -0.000003715 -0.000056255 6 1 0.000004284 -0.000059108 0.000172991 7 1 0.000021052 -0.000018326 -0.000054154 8 1 -0.000057926 0.000058639 0.000186410 9 6 0.000434314 0.000482714 0.001268126 10 1 0.000207263 -0.000006717 0.000152792 11 6 0.001025129 0.000028555 0.000976924 12 1 0.000068024 0.000089387 0.000098899 13 1 -0.000153844 -0.000230646 0.000092291 14 1 -0.000262036 0.000096596 0.000107046 15 6 0.000606722 -0.000438849 -0.000707692 16 1 0.000099028 -0.000036397 -0.000016297 17 6 -0.000578391 0.000446785 -0.000190503 18 1 0.000225244 0.000155053 -0.000138201 19 8 -0.000765168 -0.000251606 -0.001039440 20 8 -0.000874603 -0.000747783 -0.001377942 21 6 -0.000738426 -0.000130190 0.001670996 22 1 -0.000153237 0.000092996 0.000015859 23 1 0.000121184 0.000147485 0.000054398 ------------------------------------------------------------------- Cartesian Forces: Max 0.001670996 RMS 0.000484811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001212710 RMS 0.000275255 Search for a local minimum. Step number 9 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -3.98D-04 DEPred=-6.70D-04 R= 5.94D-01 TightC=F SS= 1.41D+00 RLast= 5.16D-01 DXNew= 1.8825D+00 1.5480D+00 Trust test= 5.94D-01 RLast= 5.16D-01 DXMaxT set to 1.55D+00 ITU= 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00446 0.00507 0.00589 0.00796 0.01078 Eigenvalues --- 0.01286 0.02102 0.02874 0.03298 0.03703 Eigenvalues --- 0.04118 0.04520 0.04708 0.04942 0.04948 Eigenvalues --- 0.05060 0.05215 0.05634 0.06614 0.06953 Eigenvalues --- 0.07548 0.07733 0.07959 0.07968 0.08392 Eigenvalues --- 0.08616 0.08716 0.08986 0.09662 0.09890 Eigenvalues --- 0.10477 0.11769 0.12379 0.15998 0.16114 Eigenvalues --- 0.16765 0.18459 0.20695 0.23170 0.25664 Eigenvalues --- 0.25760 0.27198 0.27581 0.28147 0.29662 Eigenvalues --- 0.29948 0.30852 0.31297 0.31461 0.31519 Eigenvalues --- 0.31574 0.31582 0.31582 0.31582 0.31585 Eigenvalues --- 0.31712 0.32163 0.36325 0.37228 0.38026 Eigenvalues --- 0.41541 0.44538 0.66063 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.37321248D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01175 0.25534 -0.50657 0.23948 Iteration 1 RMS(Cart)= 0.01344361 RMS(Int)= 0.00032612 Iteration 2 RMS(Cart)= 0.00023596 RMS(Int)= 0.00026819 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00026819 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93802 -0.00032 -0.00081 0.00042 -0.00043 2.93759 R2 2.92392 -0.00040 -0.00015 -0.00080 -0.00108 2.92285 R3 2.08367 0.00005 -0.00002 0.00005 0.00003 2.08370 R4 2.08631 0.00017 -0.00027 0.00103 0.00076 2.08707 R5 2.93793 -0.00111 -0.00126 -0.00085 -0.00207 2.93586 R6 2.09242 -0.00019 0.00006 -0.00091 -0.00085 2.09156 R7 2.86287 -0.00038 -0.00021 -0.00121 -0.00139 2.86149 R8 2.93831 -0.00034 -0.00056 0.00029 -0.00032 2.93800 R9 2.93720 -0.00101 -0.00157 -0.00003 -0.00158 2.93561 R10 2.09238 -0.00017 0.00009 -0.00083 -0.00074 2.09165 R11 2.86281 -0.00038 -0.00010 -0.00124 -0.00135 2.86147 R12 2.08366 0.00003 -0.00007 0.00000 -0.00007 2.08359 R13 2.08625 0.00020 -0.00030 0.00110 0.00079 2.08704 R14 2.09034 -0.00018 -0.00001 -0.00108 -0.00109 2.08925 R15 2.94328 -0.00056 0.00055 0.00109 0.00165 2.94494 R16 2.73021 -0.00113 0.00058 -0.00129 -0.00075 2.72947 R17 2.09028 -0.00010 0.00005 -0.00057 -0.00052 2.08976 R18 2.73065 -0.00121 0.00052 -0.00248 -0.00195 2.72870 R19 2.03728 -0.00002 0.00077 -0.00056 0.00021 2.03748 R20 2.53575 -0.00086 -0.00041 -0.00048 -0.00084 2.53490 R21 2.03727 -0.00002 0.00075 -0.00057 0.00018 2.03745 R22 2.71960 -0.00025 0.00741 -0.01157 -0.00407 2.71553 R23 2.71852 0.00027 0.00096 0.00059 0.00158 2.72010 R24 2.07777 -0.00003 0.00002 -0.00027 -0.00026 2.07751 R25 2.07596 0.00007 -0.00070 0.00043 -0.00027 2.07569 A1 1.91871 -0.00010 -0.00008 -0.00059 -0.00064 1.91808 A2 1.92595 0.00004 -0.00017 0.00070 0.00051 1.92646 A3 1.90701 0.00000 0.00007 -0.00037 -0.00030 1.90670 A4 1.93386 0.00007 -0.00014 0.00029 0.00011 1.93396 A5 1.92442 -0.00001 -0.00021 -0.00009 -0.00029 1.92413 A6 1.85283 0.00001 0.00055 0.00009 0.00065 1.85348 A7 1.85166 0.00007 -0.00038 -0.00203 -0.00233 1.84933 A8 1.95300 -0.00019 0.00066 -0.00353 -0.00294 1.95006 A9 1.86978 0.00035 -0.00128 0.00418 0.00291 1.87268 A10 1.92496 0.00010 -0.00085 0.00302 0.00216 1.92711 A11 1.90116 -0.00035 0.00174 -0.00150 0.00020 1.90136 A12 1.95905 0.00002 0.00016 -0.00023 -0.00006 1.95899 A13 1.85091 0.00007 -0.00031 -0.00103 -0.00126 1.84965 A14 1.95322 -0.00020 0.00054 -0.00380 -0.00333 1.94990 A15 1.86861 0.00039 -0.00107 0.00537 0.00430 1.87291 A16 1.92504 0.00010 -0.00071 0.00284 0.00213 1.92717 A17 1.90302 -0.00039 0.00155 -0.00332 -0.00184 1.90118 A18 1.95879 0.00003 0.00005 -0.00011 -0.00003 1.95876 A19 1.91818 -0.00008 -0.00002 0.00007 0.00008 1.91826 A20 1.93429 0.00005 -0.00015 -0.00013 -0.00032 1.93397 A21 1.92430 0.00000 -0.00012 0.00004 -0.00005 1.92425 A22 1.92634 0.00003 -0.00035 0.00035 -0.00001 1.92633 A23 1.90693 -0.00001 0.00012 -0.00048 -0.00036 1.90656 A24 1.85276 0.00001 0.00052 0.00015 0.00068 1.85344 A25 1.95649 0.00011 -0.00133 0.00039 -0.00084 1.95565 A26 1.91466 0.00004 0.00003 0.00020 0.00020 1.91486 A27 1.93973 -0.00028 0.00349 0.00473 0.00794 1.94767 A28 1.99319 -0.00010 0.00075 0.00107 0.00170 1.99489 A29 1.81843 -0.00007 -0.00162 -0.00357 -0.00534 1.81308 A30 1.83558 0.00027 -0.00116 -0.00293 -0.00363 1.83194 A31 1.91538 0.00001 -0.00020 -0.00121 -0.00140 1.91398 A32 1.95597 0.00012 -0.00101 0.00001 -0.00089 1.95508 A33 1.94171 -0.00035 0.00379 0.00291 0.00632 1.94803 A34 1.99352 -0.00012 0.00096 0.00020 0.00100 1.99452 A35 1.83482 0.00037 -0.00155 -0.00080 -0.00184 1.83298 A36 1.81665 -0.00003 -0.00187 -0.00095 -0.00292 1.81374 A37 2.07619 0.00008 0.00103 0.00025 0.00138 2.07757 A38 2.00148 0.00000 -0.00005 -0.00014 -0.00018 2.00130 A39 2.20552 -0.00007 -0.00119 -0.00011 -0.00120 2.20432 A40 2.00139 0.00002 -0.00008 -0.00005 -0.00016 2.00122 A41 2.07623 0.00007 0.00113 0.00021 0.00134 2.07757 A42 2.20554 -0.00008 -0.00116 -0.00002 -0.00118 2.20436 A43 1.90971 -0.00054 -0.00736 0.00098 -0.00455 1.90516 A44 1.91023 -0.00065 -0.00573 -0.00163 -0.00560 1.90462 A45 1.86684 0.00031 -0.00806 -0.00057 -0.00708 1.85975 A46 1.91022 0.00000 0.00047 0.00343 0.00360 1.91382 A47 1.87411 -0.00034 -0.00298 0.00238 -0.00095 1.87316 A48 1.90795 0.00023 0.00611 -0.00044 0.00536 1.91331 A49 1.87333 -0.00016 0.00259 -0.00405 -0.00181 1.87152 A50 2.02491 -0.00002 0.00076 -0.00083 -0.00003 2.02488 D1 -1.07247 0.00000 -0.00061 -0.00202 -0.00258 -1.07506 D2 3.11056 -0.00005 0.00028 -0.00241 -0.00207 3.10849 D3 0.95638 -0.00019 0.00059 -0.00275 -0.00212 0.95426 D4 1.06570 0.00005 -0.00095 -0.00160 -0.00254 1.06316 D5 -1.03445 0.00000 -0.00006 -0.00199 -0.00202 -1.03647 D6 3.09456 -0.00015 0.00025 -0.00232 -0.00207 3.09249 D7 3.09662 0.00008 -0.00035 -0.00130 -0.00164 3.09498 D8 0.99646 0.00003 0.00055 -0.00169 -0.00112 0.99534 D9 -1.15771 -0.00012 0.00085 -0.00203 -0.00117 -1.15889 D10 0.00026 0.00001 0.00065 0.00058 0.00124 0.00149 D11 2.13416 0.00002 0.00010 0.00098 0.00106 2.13523 D12 -2.10284 0.00007 0.00059 0.00110 0.00167 -2.10117 D13 -2.13323 -0.00002 0.00102 -0.00008 0.00095 -2.13229 D14 0.00067 0.00000 0.00046 0.00031 0.00078 0.00145 D15 2.04685 0.00004 0.00095 0.00044 0.00138 2.04824 D16 2.10387 -0.00006 0.00056 -0.00032 0.00027 2.10414 D17 -2.04541 -0.00005 0.00001 0.00008 0.00009 -2.04532 D18 0.00077 -0.00001 0.00049 0.00021 0.00070 0.00147 D19 -1.16478 0.00007 -0.00005 0.00067 0.00066 -1.16413 D20 1.06885 0.00006 -0.00005 0.00255 0.00243 1.07128 D21 3.09133 0.00026 0.00057 0.00186 0.00277 3.09409 D22 0.95348 -0.00006 0.00002 -0.00311 -0.00310 0.95039 D23 -3.09607 -0.00007 0.00002 -0.00123 -0.00132 -3.09740 D24 -1.07360 0.00013 0.00065 -0.00193 -0.00098 -1.07458 D25 3.11084 -0.00021 0.00081 -0.00242 -0.00161 3.10922 D26 -0.93872 -0.00021 0.00080 -0.00054 0.00016 -0.93856 D27 1.08376 -0.00001 0.00143 -0.00124 0.00050 1.08426 D28 -1.00575 0.00009 -0.00200 0.00010 -0.00190 -1.00765 D29 2.12824 0.00013 -0.00457 0.01880 0.01419 2.14244 D30 0.99006 0.00018 -0.00229 -0.00084 -0.00302 0.98703 D31 -2.15913 0.00022 -0.00486 0.01785 0.01307 -2.14606 D32 3.12699 0.00008 -0.00204 0.00179 -0.00018 3.12681 D33 -0.02220 0.00012 -0.00461 0.02048 0.01591 -0.00629 D34 1.07252 -0.00003 0.00003 0.00120 0.00117 1.07369 D35 -1.06609 -0.00006 0.00046 0.00109 0.00152 -1.06457 D36 -3.09710 -0.00009 -0.00005 0.00099 0.00093 -3.09617 D37 -3.11075 0.00002 -0.00072 0.00185 0.00107 -3.10968 D38 1.03382 -0.00001 -0.00029 0.00174 0.00143 1.03525 D39 -0.99719 -0.00004 -0.00079 0.00164 0.00083 -0.99636 D40 -0.95755 0.00020 -0.00108 0.00298 0.00187 -0.95569 D41 -3.09617 0.00017 -0.00065 0.00287 0.00222 -3.09395 D42 1.15601 0.00014 -0.00116 0.00277 0.00162 1.15763 D43 -1.07162 -0.00005 -0.00064 -0.00033 -0.00089 -1.07251 D44 1.16262 -0.00011 -0.00031 -0.00102 -0.00136 1.16126 D45 -3.09476 -0.00030 -0.00084 -0.00033 -0.00151 -3.09627 D46 3.09344 0.00009 -0.00070 0.00327 0.00269 3.09613 D47 -0.95551 0.00004 -0.00036 0.00259 0.00222 -0.95328 D48 1.07030 -0.00015 -0.00090 0.00327 0.00207 1.07237 D49 0.93510 0.00025 -0.00131 0.00378 0.00256 0.93766 D50 -3.11384 0.00019 -0.00098 0.00309 0.00210 -3.11175 D51 -1.08804 0.00000 -0.00151 0.00378 0.00194 -1.08610 D52 -2.13154 -0.00009 0.00633 -0.01301 -0.00663 -2.13818 D53 1.01024 -0.00023 -0.00014 -0.00613 -0.00628 1.00396 D54 2.15639 -0.00017 0.00653 -0.01294 -0.00647 2.14992 D55 -0.98502 -0.00031 0.00006 -0.00607 -0.00611 -0.99113 D56 0.01821 -0.00005 0.00631 -0.01414 -0.00786 0.01036 D57 -3.12319 -0.00019 -0.00016 -0.00726 -0.00750 -3.13069 D58 0.00183 0.00000 0.00063 -0.00127 -0.00065 0.00118 D59 -2.21142 -0.00008 0.00139 -0.00044 0.00093 -2.21050 D60 2.09156 -0.00021 0.00411 0.00109 0.00505 2.09661 D61 2.21493 0.00011 -0.00053 0.00025 -0.00028 2.21465 D62 0.00168 0.00003 0.00022 0.00108 0.00130 0.00298 D63 -1.97853 -0.00010 0.00295 0.00262 0.00543 -1.97310 D64 -2.08562 0.00015 -0.00283 -0.00529 -0.00807 -2.09369 D65 1.98431 0.00006 -0.00208 -0.00447 -0.00649 1.97782 D66 0.00411 -0.00006 0.00065 -0.00293 -0.00236 0.00174 D67 -1.86588 0.00028 0.02301 0.00836 0.03137 -1.83450 D68 2.30692 0.00033 0.02374 0.00756 0.03144 2.33836 D69 0.20482 0.00035 0.02415 0.00933 0.03360 0.23841 D70 1.86062 -0.00025 -0.02360 -0.00600 -0.02971 1.83091 D71 -0.21151 -0.00029 -0.02439 -0.00561 -0.03025 -0.24176 D72 -2.31283 -0.00031 -0.02396 -0.00503 -0.02923 -2.34205 D73 -0.00291 0.00010 0.00154 0.00409 0.00563 0.00272 D74 -3.13625 0.00005 0.00432 -0.01622 -0.01184 3.13509 D75 3.13889 -0.00006 -0.00549 0.01156 0.00602 -3.13828 D76 0.00555 -0.00010 -0.00271 -0.00875 -0.01146 -0.00591 D77 0.34323 0.00057 0.03982 0.01173 0.05167 0.39490 D78 -1.72192 0.00012 0.03687 0.01073 0.04739 -1.67452 D79 2.34951 0.00037 0.03755 0.00792 0.04572 2.39523 D80 -0.34043 -0.00060 -0.03960 -0.01351 -0.05323 -0.39366 D81 1.72620 -0.00030 -0.04028 -0.01000 -0.05010 1.67610 D82 -2.34723 -0.00028 -0.03362 -0.01402 -0.04786 -2.39509 Item Value Threshold Converged? Maximum Force 0.001213 0.000450 NO RMS Force 0.000275 0.000300 YES Maximum Displacement 0.083631 0.001800 NO RMS Displacement 0.013495 0.001200 NO Predicted change in Energy=-1.113800D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380706 -0.407086 0.031766 2 6 0 1.171808 -0.391990 -0.045416 3 6 0 0.260786 2.048682 -0.037550 4 6 0 -0.921580 1.041954 0.037734 5 1 0 -0.801545 -0.978797 -0.811961 6 1 0 -0.694470 -0.935905 0.949192 7 1 0 -1.617474 1.203744 -0.802062 8 1 0 -1.501372 1.229793 0.958760 9 6 0 1.525966 0.303708 -1.388629 10 1 0 1.212428 -0.296766 -2.262381 11 6 0 0.980183 1.763398 -1.384514 12 1 0 0.345451 2.013953 -2.254714 13 1 0 -0.091316 3.097447 -0.002379 14 1 0 1.593446 -1.414960 -0.017527 15 6 0 1.203536 1.722420 1.101593 16 1 0 1.437665 2.488798 1.822940 17 6 0 1.671142 0.465153 1.098645 18 1 0 2.354230 0.036515 1.814268 19 8 0 2.145620 2.599200 -1.552519 20 8 0 2.954082 0.440020 -1.556291 21 6 0 3.326780 1.811736 -1.329554 22 1 0 3.663288 1.935982 -0.290350 23 1 0 4.053192 2.084311 -2.107069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554505 0.000000 3 C 2.539116 2.605169 0.000000 4 C 1.546705 2.538776 1.554722 0.000000 5 H 1.102649 2.196829 3.300589 2.195410 0.000000 6 H 1.104431 2.183594 3.285412 2.189580 1.764927 7 H 2.195367 3.301360 2.196874 1.102588 2.330091 8 H 2.189653 3.283967 2.183669 1.104414 2.916004 9 C 2.481562 1.553592 2.543822 2.927457 2.719315 10 H 2.795238 2.219381 3.369959 3.411259 2.573901 11 C 2.927263 2.544720 1.553458 2.481930 3.319940 12 H 3.408332 3.369336 2.219052 2.793827 3.514781 13 H 3.516627 3.711267 1.106851 2.217206 4.216114 14 H 2.217096 1.106808 3.711226 3.516367 2.560731 15 C 2.861669 2.405694 1.514223 2.472033 3.870221 16 H 3.860171 3.443889 2.245032 3.293380 4.897038 17 C 2.471661 1.514233 2.405744 2.860147 3.442323 18 H 3.294536 2.245030 3.443915 3.859781 4.229285 19 O 4.234387 3.488106 2.480081 3.789675 4.694280 20 O 3.789502 2.480218 3.485429 4.233675 4.083112 21 C 4.530101 3.339060 3.335527 4.528864 5.009795 22 H 4.684828 3.418613 3.413742 4.682729 5.357495 23 H 5.517348 4.322598 4.320477 5.516797 5.884590 6 7 8 9 10 6 H 0.000000 7 H 2.914949 0.000000 8 H 2.311153 1.764838 0.000000 9 C 3.454329 3.321948 3.941148 0.000000 10 H 3.789322 3.520285 4.480049 1.105585 0.000000 11 C 3.941685 2.720346 3.454530 1.558393 2.251414 12 H 4.477512 2.572880 3.788414 2.251367 2.468021 13 H 4.187745 2.560226 2.529857 3.513157 4.281126 14 H 2.529545 4.217003 4.186377 2.199613 2.536711 15 C 3.269915 3.442531 2.753108 2.884079 3.923457 16 H 4.127714 4.227986 3.312074 3.885433 4.949742 17 C 2.753438 3.869521 3.266356 2.496732 3.476699 18 H 3.314894 4.897145 4.125708 3.319031 4.246629 19 O 5.178961 4.083057 4.634905 2.383299 3.124319 20 O 4.634927 4.695877 5.176900 1.444371 2.018608 21 C 5.377050 5.009346 5.374578 2.349589 3.128328 22 H 5.364164 5.355788 5.360288 2.904941 3.857563 23 H 6.403337 5.885141 6.401772 3.173889 3.709932 11 12 13 14 15 11 C 0.000000 12 H 1.105852 0.000000 13 H 2.199567 2.537270 0.000000 14 H 3.513788 4.280180 4.816686 0.000000 15 C 2.496456 3.476506 2.187714 3.353746 0.000000 16 H 3.320129 4.248019 2.457646 4.318670 1.078190 17 C 2.885990 3.924443 3.353726 2.187853 1.341412 18 H 3.886172 4.949956 4.318588 2.457854 2.162008 19 O 1.443965 2.018960 2.766780 4.332964 2.949674 20 O 2.382670 3.125702 4.330244 2.767684 3.431226 21 C 2.347739 3.128120 3.885593 3.890684 3.229028 22 H 2.902764 3.856533 3.940683 3.948100 2.834342 23 H 3.173083 3.711346 4.757427 4.760402 4.306625 16 17 18 19 20 16 H 0.000000 17 C 2.162003 0.000000 18 H 2.617988 1.078173 0.000000 19 O 3.450668 3.436270 4.236287 0.000000 20 O 4.232755 2.948771 3.447217 2.305576 0.000000 21 C 3.737029 3.232734 3.739101 1.436994 1.439415 22 H 3.118493 2.839241 3.122663 2.082366 2.084102 23 H 4.738097 4.309574 4.738863 2.052186 2.053069 21 22 23 21 C 0.000000 22 H 1.099373 0.000000 23 H 1.098408 1.864000 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.041007 -0.770983 -0.542005 2 6 0 -0.727853 -1.302548 0.097956 3 6 0 -0.724319 1.302616 0.101138 4 6 0 -2.039534 0.775718 -0.538978 5 1 0 -2.153530 -1.160572 -1.567380 6 1 0 -2.905272 -1.153445 0.029429 7 1 0 -2.152787 1.169514 -1.562599 8 1 0 -2.902176 1.157699 0.035190 9 6 0 0.427129 -0.779152 -0.799662 10 1 0 0.408118 -1.233449 -1.807417 11 6 0 0.428767 0.779240 -0.798697 12 1 0 0.407705 1.234571 -1.806238 13 1 0 -0.705959 2.408314 0.148198 14 1 0 -0.711849 -2.408365 0.141981 15 6 0 -0.604636 0.668880 1.471147 16 1 0 -0.525655 1.306007 2.337360 17 6 0 -0.608375 -0.672526 1.469706 18 1 0 -0.527844 -1.311978 2.334039 19 8 0 1.722260 1.151817 -0.276109 20 8 0 1.719647 -1.153758 -0.274994 21 6 0 2.338364 0.000129 0.323044 22 1 0 2.149105 0.000926 1.406003 23 1 0 3.393667 -0.001938 0.018361 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0282793 1.1668842 1.0592108 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9130180470 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000632 -0.000610 0.000294 Ang= 0.11 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114023601327 A.U. after 11 cycles NFock= 10 Conv=0.78D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000009744 0.000115347 0.000094340 2 6 -0.000215277 0.000185980 -0.000122131 3 6 -0.000038688 -0.000184874 -0.000079418 4 6 0.000149070 -0.000011288 0.000057368 5 1 0.000013697 -0.000049937 -0.000016072 6 1 0.000018896 -0.000032056 0.000000218 7 1 -0.000035817 0.000049268 -0.000038586 8 1 0.000000555 0.000032143 0.000009557 9 6 0.000527126 0.000449762 0.000286571 10 1 -0.000186068 -0.000114948 -0.000165510 11 6 0.000042609 -0.000270181 0.000299544 12 1 -0.000073685 0.000003067 -0.000123231 13 1 -0.000058879 0.000116822 0.000019873 14 1 0.000048733 -0.000132552 0.000026764 15 6 0.000021005 -0.000127293 0.000055003 16 1 -0.000047446 0.000028766 -0.000018295 17 6 0.000551758 0.000340781 -0.000421080 18 1 -0.000185967 -0.000123748 0.000117739 19 8 -0.001371413 0.001056889 -0.000625653 20 8 -0.000173562 -0.000656218 -0.000319387 21 6 0.000842982 -0.000673691 0.000918384 22 1 -0.000032241 -0.000098062 0.000010132 23 1 0.000212357 0.000096023 0.000033869 ------------------------------------------------------------------- Cartesian Forces: Max 0.001371413 RMS 0.000335531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001486823 RMS 0.000170613 Search for a local minimum. Step number 10 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.31D-04 DEPred=-1.11D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-01 DXNew= 2.6034D+00 4.4882D-01 Trust test= 1.17D+00 RLast= 1.50D-01 DXMaxT set to 1.55D+00 ITU= 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00371 0.00473 0.00520 0.00796 0.01103 Eigenvalues --- 0.01425 0.02102 0.02870 0.03303 0.03703 Eigenvalues --- 0.04124 0.04523 0.04707 0.04883 0.04952 Eigenvalues --- 0.05062 0.05207 0.05671 0.06920 0.06973 Eigenvalues --- 0.07551 0.07720 0.07964 0.07971 0.08386 Eigenvalues --- 0.08611 0.08677 0.08852 0.09683 0.09882 Eigenvalues --- 0.10430 0.11745 0.12382 0.15999 0.16145 Eigenvalues --- 0.16780 0.18458 0.22754 0.23171 0.25701 Eigenvalues --- 0.25797 0.27184 0.27581 0.28192 0.29675 Eigenvalues --- 0.29981 0.30824 0.31322 0.31461 0.31524 Eigenvalues --- 0.31567 0.31582 0.31582 0.31583 0.31588 Eigenvalues --- 0.31866 0.32367 0.35763 0.37201 0.37763 Eigenvalues --- 0.39928 0.44999 0.67079 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.34922169D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.79427 0.15626 0.18192 -0.32630 0.19386 Iteration 1 RMS(Cart)= 0.00452779 RMS(Int)= 0.00021729 Iteration 2 RMS(Cart)= 0.00002626 RMS(Int)= 0.00021630 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93759 -0.00003 -0.00050 0.00072 0.00018 2.93777 R2 2.92285 -0.00005 0.00012 -0.00027 -0.00026 2.92259 R3 2.08370 0.00003 0.00005 0.00008 0.00013 2.08384 R4 2.08707 0.00001 -0.00023 0.00033 0.00010 2.08717 R5 2.93586 -0.00023 -0.00047 -0.00024 -0.00068 2.93518 R6 2.09156 0.00014 0.00024 0.00013 0.00037 2.09193 R7 2.86149 -0.00001 0.00026 -0.00031 -0.00004 2.86145 R8 2.93800 -0.00015 -0.00038 -0.00020 -0.00062 2.93738 R9 2.93561 -0.00017 -0.00076 0.00082 0.00009 2.93570 R10 2.09165 0.00013 0.00024 0.00011 0.00035 2.09199 R11 2.86147 0.00000 0.00031 -0.00034 -0.00002 2.86145 R12 2.08359 0.00006 0.00004 0.00016 0.00020 2.08379 R13 2.08704 0.00001 -0.00025 0.00034 0.00009 2.08713 R14 2.08925 0.00025 0.00021 0.00039 0.00060 2.08985 R15 2.94494 0.00001 -0.00029 0.00060 0.00033 2.94526 R16 2.72947 -0.00027 0.00030 -0.00038 -0.00011 2.72936 R17 2.08976 0.00014 0.00013 0.00023 0.00036 2.09012 R18 2.72870 -0.00017 0.00054 -0.00049 0.00005 2.72874 R19 2.03748 0.00000 0.00048 -0.00046 0.00002 2.03750 R20 2.53490 -0.00007 0.00006 -0.00037 -0.00028 2.53462 R21 2.03745 0.00001 0.00048 -0.00043 0.00005 2.03750 R22 2.71553 0.00149 0.00596 -0.00065 0.00537 2.72090 R23 2.72010 0.00030 0.00032 0.00035 0.00071 2.72081 R24 2.07751 -0.00001 0.00002 -0.00038 -0.00035 2.07716 R25 2.07569 0.00014 -0.00036 0.00028 -0.00008 2.07561 A1 1.91808 0.00001 0.00006 0.00022 0.00030 1.91837 A2 1.92646 -0.00003 -0.00025 -0.00020 -0.00046 1.92600 A3 1.90670 -0.00001 0.00007 -0.00002 0.00004 1.90675 A4 1.93396 0.00001 -0.00006 0.00005 -0.00004 1.93392 A5 1.92413 0.00003 -0.00001 0.00027 0.00028 1.92441 A6 1.85348 -0.00001 0.00020 -0.00033 -0.00013 1.85335 A7 1.84933 0.00016 0.00037 0.00035 0.00079 1.85012 A8 1.95006 -0.00006 0.00088 -0.00125 -0.00042 1.94963 A9 1.87268 0.00004 -0.00118 0.00201 0.00084 1.87352 A10 1.92711 0.00000 -0.00091 0.00112 0.00020 1.92731 A11 1.90136 -0.00017 0.00079 -0.00179 -0.00105 1.90031 A12 1.95899 0.00003 0.00010 -0.00042 -0.00030 1.95870 A13 1.84965 0.00013 0.00012 0.00028 0.00046 1.85011 A14 1.94990 -0.00007 0.00090 -0.00116 -0.00032 1.94958 A15 1.87291 0.00006 -0.00124 0.00033 -0.00091 1.87200 A16 1.92717 0.00004 -0.00081 0.00101 0.00019 1.92736 A17 1.90118 -0.00018 0.00102 -0.00022 0.00075 1.90193 A18 1.95876 0.00003 0.00005 -0.00021 -0.00014 1.95863 A19 1.91826 0.00000 -0.00003 -0.00045 -0.00046 1.91779 A20 1.93397 0.00001 -0.00002 0.00049 0.00044 1.93441 A21 1.92425 0.00004 0.00002 0.00007 0.00011 1.92436 A22 1.92633 -0.00001 -0.00028 0.00038 0.00009 1.92642 A23 1.90656 -0.00003 0.00014 -0.00039 -0.00025 1.90631 A24 1.85344 0.00000 0.00017 -0.00009 0.00009 1.85352 A25 1.95565 0.00014 -0.00054 0.00068 0.00021 1.95587 A26 1.91486 -0.00004 -0.00002 -0.00072 -0.00075 1.91412 A27 1.94767 -0.00041 -0.00006 0.00014 -0.00017 1.94750 A28 1.99489 -0.00017 -0.00012 -0.00015 -0.00037 1.99452 A29 1.81308 0.00005 0.00049 0.00010 0.00048 1.81356 A30 1.83194 0.00041 0.00035 -0.00003 0.00070 1.83264 A31 1.91398 0.00004 0.00023 0.00016 0.00039 1.91437 A32 1.95508 0.00013 -0.00027 0.00023 0.00004 1.95511 A33 1.94803 -0.00033 0.00047 0.00010 0.00029 1.94832 A34 1.99452 -0.00012 0.00023 -0.00054 -0.00042 1.99410 A35 1.83298 0.00021 -0.00045 -0.00027 -0.00032 1.83266 A36 1.81374 0.00006 -0.00022 0.00031 0.00000 1.81374 A37 2.07757 -0.00005 0.00040 -0.00056 -0.00010 2.07747 A38 2.00130 -0.00001 -0.00007 -0.00005 -0.00013 2.00117 A39 2.20432 0.00006 -0.00047 0.00060 0.00018 2.20450 A40 2.00122 -0.00001 -0.00009 0.00002 -0.00010 2.00113 A41 2.07757 -0.00005 0.00047 -0.00056 -0.00008 2.07749 A42 2.20436 0.00006 -0.00046 0.00063 0.00019 2.20455 A43 1.90516 -0.00051 -0.00400 -0.00002 -0.00255 1.90261 A44 1.90462 -0.00029 -0.00275 -0.00079 -0.00212 1.90250 A45 1.85975 0.00006 -0.00332 -0.00012 -0.00219 1.85757 A46 1.91382 0.00010 -0.00085 0.00177 0.00067 1.91449 A47 1.87316 -0.00003 -0.00175 0.00194 -0.00008 1.87308 A48 1.91331 -0.00004 0.00271 -0.00165 0.00081 1.91411 A49 1.87152 -0.00001 0.00248 -0.00129 0.00090 1.87243 A50 2.02488 -0.00006 0.00027 -0.00062 -0.00033 2.02456 D1 -1.07506 0.00008 0.00018 0.00080 0.00103 -1.07403 D2 3.10849 0.00001 0.00056 -0.00008 0.00053 3.10902 D3 0.95426 -0.00002 0.00071 -0.00014 0.00060 0.95486 D4 1.06316 0.00008 -0.00002 0.00088 0.00087 1.06403 D5 -1.03647 0.00001 0.00036 -0.00001 0.00037 -1.03610 D6 3.09249 -0.00002 0.00050 -0.00006 0.00044 3.09293 D7 3.09498 0.00004 0.00011 0.00035 0.00047 3.09545 D8 0.99534 -0.00002 0.00049 -0.00054 -0.00003 0.99531 D9 -1.15889 -0.00005 0.00064 -0.00059 0.00004 -1.15884 D10 0.00149 -0.00002 0.00023 -0.00227 -0.00203 -0.00054 D11 2.13523 -0.00003 -0.00015 -0.00177 -0.00193 2.13329 D12 -2.10117 -0.00001 0.00007 -0.00154 -0.00149 -2.10266 D13 -2.13229 0.00001 0.00056 -0.00219 -0.00163 -2.13391 D14 0.00145 0.00000 0.00017 -0.00170 -0.00153 -0.00008 D15 2.04824 0.00002 0.00039 -0.00147 -0.00108 2.04715 D16 2.10414 -0.00001 0.00035 -0.00199 -0.00161 2.10252 D17 -2.04532 -0.00002 -0.00003 -0.00149 -0.00151 -2.04683 D18 0.00147 0.00000 0.00019 -0.00126 -0.00107 0.00040 D19 -1.16413 0.00002 -0.00010 0.00148 0.00140 -1.16272 D20 1.07128 -0.00012 -0.00070 0.00124 0.00048 1.07176 D21 3.09409 0.00012 -0.00033 0.00084 0.00078 3.09487 D22 0.95039 0.00004 0.00066 0.00083 0.00148 0.95187 D23 -3.09740 -0.00009 0.00006 0.00058 0.00056 -3.09683 D24 -1.07458 0.00015 0.00043 0.00018 0.00086 -1.07372 D25 3.10922 -0.00003 0.00070 -0.00017 0.00053 3.10976 D26 -0.93856 -0.00017 0.00010 -0.00041 -0.00039 -0.93895 D27 1.08426 0.00007 0.00047 -0.00081 -0.00009 1.08416 D28 -1.00765 0.00009 -0.00095 0.00647 0.00551 -1.00214 D29 2.14244 -0.00010 -0.00580 -0.00343 -0.00925 2.13318 D30 0.98703 0.00021 -0.00077 0.00703 0.00634 0.99338 D31 -2.14606 0.00002 -0.00561 -0.00287 -0.00843 -2.15449 D32 3.12681 0.00011 -0.00131 0.00691 0.00566 3.13246 D33 -0.00629 -0.00008 -0.00616 -0.00298 -0.00911 -0.01540 D34 1.07369 -0.00009 -0.00036 0.00124 0.00083 1.07453 D35 -1.06457 -0.00009 -0.00013 0.00068 0.00053 -1.06404 D36 -3.09617 -0.00007 -0.00027 0.00080 0.00052 -3.09566 D37 -3.10968 0.00000 -0.00076 0.00198 0.00117 -3.10850 D38 1.03525 0.00000 -0.00053 0.00142 0.00087 1.03611 D39 -0.99636 0.00002 -0.00067 0.00154 0.00086 -0.99550 D40 -0.95569 0.00003 -0.00100 0.00120 0.00018 -0.95551 D41 -3.09395 0.00003 -0.00077 0.00064 -0.00013 -3.09408 D42 1.15763 0.00005 -0.00091 0.00076 -0.00014 1.15749 D43 -1.07251 0.00005 -0.00028 0.00102 0.00080 -1.07172 D44 1.16126 0.00002 -0.00001 0.00060 0.00057 1.16183 D45 -3.09627 -0.00004 -0.00015 0.00120 0.00078 -3.09549 D46 3.09613 0.00003 -0.00098 0.00169 0.00080 3.09693 D47 -0.95328 0.00000 -0.00070 0.00127 0.00057 -0.95271 D48 1.07237 -0.00006 -0.00084 0.00187 0.00078 1.07315 D49 0.93766 0.00009 -0.00118 0.00144 0.00033 0.93800 D50 -3.11175 0.00006 -0.00090 0.00102 0.00011 -3.11164 D51 -1.08610 0.00000 -0.00104 0.00162 0.00032 -1.08578 D52 -2.13818 0.00006 0.00568 -0.00888 -0.00316 -2.14134 D53 1.00396 0.00002 0.00085 0.00508 0.00592 1.00988 D54 2.14992 -0.00003 0.00572 -0.00926 -0.00359 2.14632 D55 -0.99113 -0.00006 0.00088 0.00469 0.00549 -0.98564 D56 0.01036 0.00003 0.00599 -0.01025 -0.00428 0.00608 D57 -3.13069 0.00000 0.00116 0.00371 0.00480 -3.12589 D58 0.00118 0.00003 0.00072 -0.00227 -0.00156 -0.00038 D59 -2.21050 -0.00008 0.00070 -0.00229 -0.00160 -2.21210 D60 2.09661 -0.00022 0.00113 -0.00223 -0.00120 2.09541 D61 2.21465 0.00006 -0.00012 -0.00207 -0.00218 2.21247 D62 0.00298 -0.00005 -0.00014 -0.00209 -0.00222 0.00075 D63 -1.97310 -0.00018 0.00029 -0.00203 -0.00183 -1.97493 D64 -2.09369 0.00030 0.00060 -0.00204 -0.00137 -2.09506 D65 1.97782 0.00018 0.00059 -0.00206 -0.00141 1.97641 D66 0.00174 0.00005 0.00102 -0.00200 -0.00101 0.00073 D67 -1.83450 0.00017 0.00594 0.00399 0.00996 -1.82455 D68 2.33836 0.00018 0.00633 0.00304 0.00950 2.34786 D69 0.23841 0.00016 0.00607 0.00318 0.00940 0.24781 D70 1.83091 -0.00011 -0.00683 0.00006 -0.00684 1.82408 D71 -0.24176 -0.00011 -0.00706 -0.00001 -0.00726 -0.24902 D72 -2.34205 -0.00009 -0.00706 0.00058 -0.00664 -2.34869 D73 0.00272 -0.00005 0.00013 -0.00801 -0.00788 -0.00516 D74 3.13509 0.00015 0.00538 0.00272 0.00814 -3.13995 D75 -3.13828 -0.00009 -0.00512 0.00713 0.00197 -3.13631 D76 -0.00591 0.00011 0.00013 0.01786 0.01799 0.01209 D77 0.39490 0.00022 0.01099 0.00207 0.01318 0.40808 D78 -1.67452 0.00018 0.01012 0.00315 0.01311 -1.66141 D79 2.39523 0.00022 0.01147 0.00145 0.01313 2.40836 D80 -0.39366 -0.00020 -0.01045 -0.00332 -0.01387 -0.40753 D81 1.67610 -0.00008 -0.01187 -0.00217 -0.01389 1.66221 D82 -2.39509 -0.00019 -0.00811 -0.00489 -0.01316 -2.40825 Item Value Threshold Converged? Maximum Force 0.001487 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.027547 0.001800 NO RMS Displacement 0.004536 0.001200 NO Predicted change in Energy=-2.833408D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379051 -0.406485 0.033537 2 6 0 1.173337 -0.390678 -0.047887 3 6 0 0.260582 2.048853 -0.039037 4 6 0 -0.921093 1.041975 0.038328 5 1 0 -0.801422 -0.979974 -0.808309 6 1 0 -0.690104 -0.934304 0.952526 7 1 0 -1.618014 1.202691 -0.800961 8 1 0 -1.499876 1.230646 0.959878 9 6 0 1.524600 0.303792 -1.392080 10 1 0 1.208090 -0.296796 -2.265085 11 6 0 0.978752 1.763638 -1.386724 12 1 0 0.343114 2.014218 -2.256496 13 1 0 -0.092196 3.097573 -0.003543 14 1 0 1.595229 -1.413749 -0.019764 15 6 0 1.203662 1.723059 1.099956 16 1 0 1.440419 2.490726 1.819085 17 6 0 1.676516 0.467927 1.093363 18 1 0 2.355302 0.037582 1.812085 19 8 0 2.144239 2.599147 -1.556040 20 8 0 2.952367 0.439110 -1.562996 21 6 0 3.325416 1.809078 -1.324216 22 1 0 3.651326 1.927386 -0.281146 23 1 0 4.059947 2.085899 -2.092491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554602 0.000000 3 C 2.538322 2.604709 0.000000 4 C 1.546567 2.539008 1.554395 0.000000 5 H 1.102720 2.196630 3.300518 2.195311 0.000000 6 H 1.104484 2.183751 3.284238 2.189701 1.764941 7 H 2.195647 3.301149 2.196734 1.102695 2.330430 8 H 2.189646 3.284866 2.183233 1.104464 2.915675 9 C 2.482089 1.553232 2.544347 2.927865 2.720151 10 H 2.795481 2.219456 3.369737 3.410489 2.574308 11 C 2.927491 2.543899 1.553504 2.482132 3.321293 12 H 3.409630 3.369087 2.219265 2.794583 3.517441 13 H 3.515976 3.710988 1.107035 2.216824 4.216283 14 H 2.217026 1.107004 3.710966 3.516509 2.560058 15 C 2.859578 2.405482 1.514215 2.470933 3.868878 16 H 3.859078 3.443749 2.244968 3.293434 4.896407 17 C 2.472485 1.514214 2.405520 2.861853 3.442811 18 H 3.291977 2.244982 3.443793 3.858728 4.226912 19 O 4.234097 3.486578 2.480380 3.789862 4.695330 20 O 3.789763 2.479728 3.487038 4.234546 4.083416 21 C 4.524963 3.331574 3.332025 4.525242 5.007570 22 H 4.667967 3.401214 3.401546 4.668300 5.343931 23 H 5.516945 4.318142 4.318938 5.517329 5.889109 6 7 8 9 10 6 H 0.000000 7 H 2.915901 0.000000 8 H 2.311448 1.765020 0.000000 9 C 3.454703 3.321666 3.941854 0.000000 10 H 3.789799 3.518377 4.479569 1.105903 0.000000 11 C 3.941580 2.720473 3.454593 1.558566 2.251555 12 H 4.478743 2.573554 3.788886 2.251373 2.467598 13 H 4.186597 2.560191 2.528866 3.513869 4.281011 14 H 2.529420 4.216748 4.187147 2.199588 2.537504 15 C 3.266445 3.441820 2.751583 2.885751 3.924708 16 H 4.125637 4.228202 3.312306 3.886045 4.950222 17 C 2.754447 3.870694 3.269407 2.495485 3.476118 18 H 3.310272 4.896196 4.124567 3.320784 4.248673 19 O 5.177999 4.083477 4.634891 2.383168 3.124997 20 O 4.634837 4.695970 5.178213 1.444314 2.019156 21 C 5.369739 5.007894 5.369834 2.348069 3.130976 22 H 5.344083 5.344280 5.344199 2.897101 3.853882 23 H 6.399745 5.889596 6.400003 3.177178 3.720230 11 12 13 14 15 11 C 0.000000 12 H 1.106043 0.000000 13 H 2.199886 2.537509 0.000000 14 H 3.513461 4.280388 4.816606 0.000000 15 C 2.497160 3.477224 2.187750 3.353604 0.000000 16 H 3.319488 4.247529 2.457467 4.318594 1.078199 17 C 2.883847 3.923077 3.353593 2.187776 1.341265 18 H 3.886713 4.950691 4.318599 2.457589 2.161997 19 O 1.443989 2.019117 2.767727 4.331846 2.950683 20 O 2.383402 3.125717 4.332284 2.767034 3.434793 21 C 2.347937 3.131350 3.883873 3.883523 3.222709 22 H 2.896855 3.854065 3.931965 3.931798 2.817845 23 H 3.177377 3.721140 4.756835 4.755898 4.299039 16 17 18 19 20 16 H 0.000000 17 C 2.161974 0.000000 18 H 2.618200 1.078197 0.000000 19 O 3.449433 3.432230 4.236795 0.000000 20 O 4.234807 2.947010 3.450926 2.306269 0.000000 21 C 3.728030 3.219045 3.730376 1.439837 1.439789 22 H 3.101037 2.814102 3.103652 2.085168 2.084861 23 H 4.725065 4.295142 4.727275 2.054541 2.054022 21 22 23 21 C 0.000000 22 H 1.099186 0.000000 23 H 1.098367 1.863617 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040176 -0.773548 -0.538245 2 6 0 -0.724493 -1.302579 0.098853 3 6 0 -0.725753 1.302130 0.099671 4 6 0 -2.040779 0.773018 -0.538209 5 1 0 -2.154772 -1.165254 -1.562660 6 1 0 -2.902439 -1.156369 0.036069 7 1 0 -2.155578 1.165176 -1.562402 8 1 0 -2.903111 1.155078 0.036469 9 6 0 0.427928 -0.778967 -0.801306 10 1 0 0.406784 -1.233215 -1.809390 11 6 0 0.427436 0.779599 -0.800602 12 1 0 0.405240 1.234382 -1.808574 13 1 0 -0.709210 2.408082 0.145749 14 1 0 -0.707354 -2.408524 0.144138 15 6 0 -0.605308 0.670015 1.470354 16 1 0 -0.523545 1.308246 2.335506 17 6 0 -0.601015 -0.671243 1.469623 18 1 0 -0.525626 -1.309954 2.334997 19 8 0 1.721018 1.153595 -0.279185 20 8 0 1.721665 -1.152674 -0.279163 21 6 0 2.333020 0.000608 0.328437 22 1 0 2.131108 0.000314 1.408919 23 1 0 3.391881 0.000469 0.036505 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0274848 1.1679035 1.0602228 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 387.9517610577 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000357 -0.000199 -0.000536 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114044593554 A.U. after 10 cycles NFock= 9 Conv=0.50D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029666 0.000006713 0.000041816 2 6 -0.000015815 0.000025972 -0.000130680 3 6 -0.000140787 -0.000047378 -0.000010815 4 6 0.000030309 -0.000056453 0.000056781 5 1 0.000015259 -0.000038050 0.000000991 6 1 0.000034993 0.000004113 -0.000019124 7 1 -0.000005778 0.000009106 0.000000730 8 1 -0.000032171 0.000005274 -0.000011741 9 6 0.000258183 0.000235460 0.000093809 10 1 -0.000053352 -0.000020463 -0.000057678 11 6 0.000157855 -0.000091287 0.000148117 12 1 -0.000015387 -0.000001176 -0.000028559 13 1 0.000004007 0.000058753 -0.000019465 14 1 0.000018555 -0.000066867 0.000009084 15 6 0.000787523 0.000380714 -0.000493036 16 1 -0.000242143 -0.000047118 0.000136424 17 6 -0.000523885 -0.000277335 0.000487462 18 1 0.000153856 0.000016834 -0.000133202 19 8 0.000018939 -0.000014082 -0.000204999 20 8 -0.000176155 0.000005281 -0.000250850 21 6 -0.000169865 -0.000116259 0.000367942 22 1 -0.000113709 -0.000013037 -0.000020429 23 1 -0.000020099 0.000041284 0.000037421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787523 RMS 0.000182851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000276906 RMS 0.000067511 Search for a local minimum. Step number 11 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -2.10D-05 DEPred=-2.83D-05 R= 7.41D-01 TightC=F SS= 1.41D+00 RLast= 5.05D-02 DXNew= 2.6034D+00 1.5137D-01 Trust test= 7.41D-01 RLast= 5.05D-02 DXMaxT set to 1.55D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00361 0.00491 0.00621 0.00800 0.01340 Eigenvalues --- 0.01632 0.02102 0.02875 0.03301 0.03706 Eigenvalues --- 0.04120 0.04524 0.04685 0.04843 0.04963 Eigenvalues --- 0.05063 0.05212 0.05649 0.06910 0.06981 Eigenvalues --- 0.07513 0.07715 0.07959 0.07967 0.08286 Eigenvalues --- 0.08616 0.08702 0.08731 0.09667 0.09869 Eigenvalues --- 0.10407 0.11735 0.12377 0.15999 0.16173 Eigenvalues --- 0.16792 0.18446 0.22291 0.23391 0.25678 Eigenvalues --- 0.25952 0.27258 0.27649 0.28305 0.29665 Eigenvalues --- 0.29993 0.30886 0.31321 0.31459 0.31485 Eigenvalues --- 0.31539 0.31582 0.31582 0.31583 0.31586 Eigenvalues --- 0.31629 0.32322 0.35414 0.37202 0.37928 Eigenvalues --- 0.39513 0.45314 0.67257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-4.10551830D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.62931 0.45746 -0.11582 0.09879 -0.06973 Iteration 1 RMS(Cart)= 0.00591974 RMS(Int)= 0.00004847 Iteration 2 RMS(Cart)= 0.00004842 RMS(Int)= 0.00002933 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93777 -0.00008 0.00004 -0.00033 -0.00028 2.93749 R2 2.92259 0.00003 0.00035 -0.00035 0.00002 2.92261 R3 2.08384 0.00001 -0.00015 0.00013 -0.00002 2.08382 R4 2.08717 -0.00003 -0.00038 0.00023 -0.00015 2.08702 R5 2.93518 0.00002 -0.00012 0.00030 0.00018 2.93536 R6 2.09193 0.00007 -0.00006 0.00027 0.00022 2.09215 R7 2.86145 0.00005 -0.00018 0.00018 0.00000 2.86145 R8 2.93738 0.00005 0.00054 -0.00023 0.00031 2.93769 R9 2.93570 -0.00011 -0.00068 0.00023 -0.00046 2.93524 R10 2.09199 0.00005 -0.00005 0.00023 0.00019 2.09218 R11 2.86145 0.00004 -0.00016 0.00015 -0.00001 2.86144 R12 2.08379 0.00000 -0.00021 0.00018 -0.00002 2.08377 R13 2.08713 0.00001 -0.00040 0.00029 -0.00011 2.08703 R14 2.08985 0.00007 -0.00008 0.00039 0.00030 2.09016 R15 2.94526 -0.00013 0.00043 0.00004 0.00047 2.94573 R16 2.72936 -0.00028 0.00036 -0.00024 0.00011 2.72947 R17 2.09012 0.00003 -0.00004 0.00020 0.00016 2.09028 R18 2.72874 -0.00017 0.00031 -0.00005 0.00027 2.72902 R19 2.03750 0.00000 0.00014 -0.00013 0.00002 2.03752 R20 2.53462 0.00012 0.00006 -0.00017 -0.00011 2.53451 R21 2.03750 0.00000 0.00012 -0.00011 0.00001 2.03751 R22 2.72090 -0.00011 -0.00084 0.00224 0.00140 2.72229 R23 2.72081 -0.00004 -0.00064 0.00090 0.00024 2.72105 R24 2.07716 -0.00005 0.00007 -0.00028 -0.00021 2.07695 R25 2.07561 -0.00003 -0.00035 0.00008 -0.00027 2.07534 A1 1.91837 0.00001 -0.00015 -0.00020 -0.00034 1.91803 A2 1.92600 -0.00001 0.00024 -0.00015 0.00008 1.92608 A3 1.90675 -0.00003 0.00007 -0.00024 -0.00016 1.90658 A4 1.93392 0.00000 -0.00006 0.00040 0.00034 1.93426 A5 1.92441 0.00003 -0.00028 0.00029 0.00001 1.92442 A6 1.85335 0.00000 0.00019 -0.00010 0.00009 1.85343 A7 1.85012 0.00003 -0.00041 0.00050 0.00007 1.85019 A8 1.94963 -0.00002 0.00106 -0.00097 0.00010 1.94973 A9 1.87352 0.00001 -0.00155 0.00013 -0.00142 1.87210 A10 1.92731 0.00004 -0.00079 0.00069 -0.00009 1.92722 A11 1.90031 -0.00005 0.00156 -0.00011 0.00145 1.90176 A12 1.95870 0.00000 0.00012 -0.00020 -0.00010 1.95860 A13 1.85011 0.00003 -0.00020 0.00042 0.00020 1.85031 A14 1.94958 0.00001 0.00097 -0.00085 0.00013 1.94971 A15 1.87200 0.00004 -0.00076 0.00094 0.00018 1.87218 A16 1.92736 0.00000 -0.00073 0.00059 -0.00013 1.92723 A17 1.90193 -0.00008 0.00074 -0.00104 -0.00030 1.90164 A18 1.95863 0.00000 -0.00001 -0.00005 -0.00008 1.95855 A19 1.91779 0.00000 0.00018 0.00012 0.00031 1.91810 A20 1.93441 -0.00001 -0.00025 0.00010 -0.00016 1.93425 A21 1.92436 0.00002 -0.00018 0.00025 0.00007 1.92442 A22 1.92642 -0.00001 -0.00007 -0.00025 -0.00032 1.92610 A23 1.90631 0.00001 0.00023 -0.00006 0.00017 1.90648 A24 1.85352 -0.00001 0.00008 -0.00016 -0.00008 1.85344 A25 1.95587 0.00004 -0.00052 0.00006 -0.00047 1.95540 A26 1.91412 0.00002 0.00036 -0.00021 0.00016 1.91427 A27 1.94750 -0.00009 0.00206 -0.00009 0.00202 1.94953 A28 1.99452 -0.00007 0.00092 -0.00099 -0.00006 1.99446 A29 1.81356 0.00004 -0.00138 0.00064 -0.00073 1.81283 A30 1.83264 0.00005 -0.00148 0.00067 -0.00087 1.83177 A31 1.91437 0.00005 -0.00018 -0.00015 -0.00031 1.91405 A32 1.95511 0.00005 -0.00029 0.00042 0.00013 1.95524 A33 1.94832 -0.00015 0.00201 -0.00061 0.00143 1.94975 A34 1.99410 -0.00007 0.00099 -0.00063 0.00036 1.99446 A35 1.83266 0.00007 -0.00115 0.00020 -0.00099 1.83167 A36 1.81374 0.00004 -0.00138 0.00076 -0.00061 1.81313 A37 2.07747 -0.00003 0.00015 -0.00025 -0.00007 2.07739 A38 2.00117 -0.00003 0.00015 -0.00017 -0.00001 2.00116 A39 2.20450 0.00006 -0.00037 0.00047 0.00013 2.20463 A40 2.00113 -0.00002 0.00013 -0.00010 0.00004 2.00116 A41 2.07749 -0.00004 0.00020 -0.00032 -0.00010 2.07739 A42 2.20455 0.00006 -0.00038 0.00044 0.00008 2.20463 A43 1.90261 -0.00018 -0.00241 -0.00029 -0.00288 1.89973 A44 1.90250 -0.00014 -0.00208 -0.00030 -0.00259 1.89990 A45 1.85757 0.00013 -0.00317 -0.00015 -0.00347 1.85410 A46 1.91449 -0.00002 0.00083 0.00029 0.00116 1.91564 A47 1.87308 -0.00012 -0.00085 0.00040 -0.00041 1.87267 A48 1.91411 0.00002 0.00168 -0.00012 0.00158 1.91570 A49 1.87243 -0.00003 -0.00028 0.00043 0.00019 1.87262 A50 2.02456 0.00004 0.00131 -0.00081 0.00050 2.02505 D1 -1.07403 0.00006 -0.00057 -0.00015 -0.00072 -1.07475 D2 3.10902 0.00001 0.00004 -0.00075 -0.00071 3.10831 D3 0.95486 0.00002 0.00029 0.00003 0.00032 0.95518 D4 1.06403 0.00006 -0.00058 0.00012 -0.00046 1.06357 D5 -1.03610 0.00000 0.00003 -0.00048 -0.00046 -1.03656 D6 3.09293 0.00002 0.00027 0.00030 0.00057 3.09349 D7 3.09545 0.00003 -0.00018 -0.00023 -0.00041 3.09504 D8 0.99531 -0.00002 0.00043 -0.00083 -0.00040 0.99491 D9 -1.15884 -0.00001 0.00068 -0.00005 0.00062 -1.15822 D10 -0.00054 0.00002 0.00112 0.00022 0.00135 0.00081 D11 2.13329 0.00000 0.00100 0.00005 0.00105 2.13434 D12 -2.10266 -0.00001 0.00083 0.00007 0.00090 -2.10176 D13 -2.13391 0.00003 0.00096 0.00028 0.00125 -2.13266 D14 -0.00008 0.00001 0.00084 0.00012 0.00095 0.00088 D15 2.04715 0.00000 0.00067 0.00013 0.00080 2.04795 D16 2.10252 0.00001 0.00094 -0.00002 0.00093 2.10345 D17 -2.04683 -0.00001 0.00082 -0.00018 0.00063 -2.04619 D18 0.00040 -0.00002 0.00065 -0.00017 0.00048 0.00088 D19 -1.16272 0.00000 -0.00137 0.00134 -0.00003 -1.16275 D20 1.07176 -0.00004 -0.00026 -0.00009 -0.00034 1.07142 D21 3.09487 -0.00002 -0.00065 0.00056 -0.00012 3.09475 D22 0.95187 0.00001 -0.00079 0.00087 0.00008 0.95196 D23 -3.09683 -0.00003 0.00033 -0.00056 -0.00023 -3.09706 D24 -1.07372 0.00000 -0.00006 0.00008 -0.00001 -1.07373 D25 3.10976 0.00000 -0.00011 0.00099 0.00089 3.11064 D26 -0.93895 -0.00004 0.00100 -0.00044 0.00058 -0.93838 D27 1.08416 -0.00002 0.00061 0.00021 0.00079 1.08496 D28 -1.00214 -0.00012 -0.00352 -0.00169 -0.00521 -1.00735 D29 2.13318 0.00003 0.00104 0.00224 0.00328 2.13646 D30 0.99338 -0.00010 -0.00403 -0.00110 -0.00514 0.98824 D31 -2.15449 0.00005 0.00053 0.00283 0.00335 -2.15113 D32 3.13246 -0.00009 -0.00385 -0.00044 -0.00429 3.12817 D33 -0.01540 0.00005 0.00071 0.00349 0.00420 -0.01120 D34 1.07453 -0.00006 -0.00046 -0.00021 -0.00066 1.07386 D35 -1.06404 -0.00004 -0.00022 -0.00024 -0.00046 -1.06450 D36 -3.09566 -0.00002 -0.00041 0.00013 -0.00028 -3.09594 D37 -3.10850 -0.00004 -0.00091 0.00030 -0.00062 -3.10912 D38 1.03611 -0.00001 -0.00068 0.00026 -0.00042 1.03570 D39 -0.99550 0.00000 -0.00087 0.00064 -0.00024 -0.99574 D40 -0.95551 0.00000 -0.00084 0.00034 -0.00051 -0.95602 D41 -3.09408 0.00002 -0.00061 0.00030 -0.00031 -3.09438 D42 1.15749 0.00003 -0.00080 0.00067 -0.00012 1.15737 D43 -1.07172 0.00004 -0.00046 0.00015 -0.00031 -1.07203 D44 1.16183 0.00002 0.00049 -0.00048 0.00001 1.16185 D45 -3.09549 0.00001 -0.00013 0.00035 0.00026 -3.09524 D46 3.09693 0.00001 -0.00110 0.00058 -0.00052 3.09640 D47 -0.95271 -0.00001 -0.00014 -0.00005 -0.00020 -0.95291 D48 1.07315 -0.00002 -0.00076 0.00078 0.00005 1.07319 D49 0.93800 0.00006 -0.00110 0.00096 -0.00014 0.93786 D50 -3.11164 0.00005 -0.00014 0.00033 0.00019 -3.11145 D51 -1.08578 0.00003 -0.00076 0.00116 0.00043 -1.08535 D52 -2.14134 0.00006 0.00490 0.00278 0.00768 -2.13365 D53 1.00988 -0.00013 -0.00207 -0.00219 -0.00426 1.00563 D54 2.14632 0.00005 0.00518 0.00232 0.00750 2.15382 D55 -0.98564 -0.00014 -0.00179 -0.00266 -0.00444 -0.99008 D56 0.00608 0.00010 0.00559 0.00233 0.00792 0.01400 D57 -3.12589 -0.00009 -0.00138 -0.00264 -0.00402 -3.12990 D58 -0.00038 0.00003 0.00085 0.00015 0.00099 0.00061 D59 -2.21210 -0.00002 0.00060 0.00020 0.00079 -2.21130 D60 2.09541 -0.00008 0.00247 -0.00053 0.00195 2.09736 D61 2.21247 0.00005 0.00117 -0.00072 0.00045 2.21292 D62 0.00075 0.00000 0.00092 -0.00067 0.00025 0.00100 D63 -1.97493 -0.00006 0.00280 -0.00140 0.00141 -1.97352 D64 -2.09506 0.00009 -0.00093 -0.00003 -0.00098 -2.09604 D65 1.97641 0.00004 -0.00118 0.00002 -0.00118 1.97523 D66 0.00073 -0.00001 0.00069 -0.00071 -0.00002 0.00071 D67 -1.82455 0.00008 0.01222 0.00038 0.01261 -1.81194 D68 2.34786 0.00005 0.01259 -0.00003 0.01255 2.36041 D69 0.24781 0.00009 0.01285 0.00049 0.01333 0.26114 D70 1.82408 -0.00004 -0.01379 0.00043 -0.01338 1.81070 D71 -0.24902 -0.00007 -0.01393 0.00080 -0.01315 -0.26217 D72 -2.34869 -0.00004 -0.01391 0.00108 -0.01284 -2.36153 D73 -0.00516 0.00015 0.00387 0.00259 0.00646 0.00130 D74 -3.13995 0.00000 -0.00108 -0.00167 -0.00275 3.14048 D75 -3.13631 -0.00005 -0.00370 -0.00280 -0.00649 3.14038 D76 0.01209 -0.00021 -0.00865 -0.00706 -0.01571 -0.00362 D77 0.40808 0.00015 0.02229 -0.00059 0.02165 0.42973 D78 -1.66141 0.00007 0.02163 -0.00052 0.02113 -1.64028 D79 2.40836 0.00012 0.02003 0.00003 0.02003 2.42838 D80 -0.40753 -0.00017 -0.02187 0.00012 -0.02170 -0.42924 D81 1.66221 -0.00011 -0.02177 0.00033 -0.02147 1.64074 D82 -2.40825 -0.00008 -0.01923 -0.00047 -0.01968 -2.42792 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.038110 0.001800 NO RMS Displacement 0.005931 0.001200 NO Predicted change in Energy=-1.977142D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377657 -0.406032 0.034503 2 6 0 1.174429 -0.390266 -0.049763 3 6 0 0.262440 2.049516 -0.041491 4 6 0 -0.919166 1.042638 0.040115 5 1 0 -0.801653 -0.979790 -0.806330 6 1 0 -0.686830 -0.933468 0.954247 7 1 0 -1.618358 1.203033 -0.797329 8 1 0 -1.495403 1.231973 0.963056 9 6 0 1.523351 0.303145 -1.395221 10 1 0 1.205087 -0.298611 -2.266986 11 6 0 0.977104 1.763108 -1.390508 12 1 0 0.339306 2.012801 -2.259064 13 1 0 -0.090114 3.098421 -0.006146 14 1 0 1.596537 -1.413372 -0.021592 15 6 0 1.208822 1.724993 1.095113 16 1 0 1.441930 2.491395 1.816792 17 6 0 1.677713 0.468428 1.091374 18 1 0 2.359736 0.039234 1.807723 19 8 0 2.142767 2.597502 -1.565267 20 8 0 2.950431 0.439746 -1.571281 21 6 0 3.321795 1.807648 -1.317713 22 1 0 3.631159 1.920448 -0.269124 23 1 0 4.067713 2.088823 -2.073124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554452 0.000000 3 C 2.538743 2.604675 0.000000 4 C 1.546579 2.538589 1.554561 0.000000 5 H 1.102711 2.196550 3.300602 2.195563 0.000000 6 H 1.104404 2.183436 3.284936 2.189660 1.764925 7 H 2.195535 3.301078 2.196640 1.102682 2.330624 8 H 2.189664 3.284124 2.183462 1.104408 2.916147 9 C 2.482110 1.553326 2.544071 2.927957 2.719992 10 H 2.795259 2.219328 3.369735 3.410883 2.573816 11 C 2.927661 2.544319 1.553262 2.482258 3.320954 12 H 3.409580 3.369447 2.219209 2.794852 3.516792 13 H 3.516464 3.711052 1.107133 2.217140 4.216442 14 H 2.217052 1.107119 3.711038 3.516327 2.560297 15 C 2.860608 2.405463 1.514207 2.471227 3.869542 16 H 3.857788 3.443771 2.244920 3.290935 4.895259 17 C 2.471073 1.514215 2.405456 2.859833 3.441783 18 H 3.291792 2.244923 3.443760 3.857779 4.226827 19 O 4.234739 3.487290 2.481494 3.790817 4.694956 20 O 3.790784 2.481555 3.486676 4.234838 4.083915 21 C 4.518275 3.324110 3.323687 4.518262 5.003414 22 H 4.644922 3.379799 3.378867 4.644528 5.324452 23 H 5.516131 4.314042 4.313836 5.516271 5.893376 6 7 8 9 10 6 H 0.000000 7 H 2.915544 0.000000 8 H 2.311494 1.764911 0.000000 9 C 3.454579 3.322290 3.941709 0.000000 10 H 3.789293 3.519470 4.479789 1.106063 0.000000 11 C 3.941837 2.720656 3.454658 1.558814 2.251861 12 H 4.478708 2.573877 3.789183 2.251913 2.468251 13 H 4.187428 2.560077 2.529390 3.513740 4.281211 14 H 2.529098 4.216976 4.186582 2.199691 2.537266 15 C 3.268143 3.441907 2.751970 2.884848 3.924118 16 H 4.123747 4.225975 3.308010 3.887428 4.951512 17 C 2.752305 3.869228 3.266211 2.496858 3.477112 18 H 3.310006 4.895504 4.122886 3.320850 4.248601 19 O 5.179027 4.084156 4.636094 2.382576 3.123959 20 O 4.636127 4.696321 5.178409 1.444373 2.018762 21 C 5.361399 5.004145 5.360850 2.346048 3.133353 22 H 5.318506 5.324576 5.317321 2.885588 3.847271 23 H 6.395694 5.894377 6.395376 3.181505 3.732566 11 12 13 14 15 11 C 0.000000 12 H 1.106129 0.000000 13 H 2.199653 2.537442 0.000000 14 H 3.513923 4.280837 4.816773 0.000000 15 C 2.496690 3.476981 2.187763 3.353608 0.000000 16 H 3.321632 4.249404 2.457385 4.318653 1.078207 17 C 2.885617 3.924519 3.353598 2.187797 1.341204 18 H 3.887429 4.951350 4.318624 2.457424 2.161991 19 O 1.444134 2.018836 2.769032 4.332252 2.951466 20 O 2.382852 3.124983 4.331640 2.769226 3.434344 21 C 2.346244 3.134242 3.876523 3.877037 3.208305 22 H 2.885527 3.847685 3.912116 3.913478 2.786945 23 H 3.181810 3.733814 4.751759 4.751932 4.282915 16 17 18 19 20 16 H 0.000000 17 C 2.161994 0.000000 18 H 2.618309 1.078202 0.000000 19 O 3.455540 3.436127 4.238971 0.000000 20 O 4.238381 2.951333 3.453549 2.303967 0.000000 21 C 3.718404 3.209395 3.717688 1.440576 1.439918 22 H 3.077296 2.788416 3.077138 2.086552 2.086020 23 H 4.710440 4.283903 4.709456 2.054772 2.054171 21 22 23 21 C 0.000000 22 H 1.099076 0.000000 23 H 1.098225 1.863691 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040040 -0.772810 -0.537572 2 6 0 -0.724149 -1.302385 0.098275 3 6 0 -0.723611 1.302290 0.099762 4 6 0 -2.040059 0.773769 -0.536075 5 1 0 -2.155468 -1.163852 -1.562137 6 1 0 -2.901805 -1.155833 0.037200 7 1 0 -2.156391 1.166770 -1.559757 8 1 0 -2.901329 1.155659 0.040197 9 6 0 0.427859 -0.779038 -0.802729 10 1 0 0.405354 -1.233452 -1.810884 11 6 0 0.427875 0.779777 -0.802281 12 1 0 0.404368 1.234799 -1.810211 13 1 0 -0.706465 2.408316 0.146195 14 1 0 -0.707267 -2.408456 0.143382 15 6 0 -0.600714 0.669751 1.470022 16 1 0 -0.524374 1.307798 2.335817 17 6 0 -0.601908 -0.671452 1.469342 18 1 0 -0.523574 -1.310511 2.334205 19 8 0 1.723407 1.152090 -0.284106 20 8 0 1.723196 -1.151878 -0.283783 21 6 0 2.325010 -0.000273 0.336694 22 1 0 2.103921 -0.000172 1.413304 23 1 0 3.388625 -0.000534 0.063163 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0267857 1.1688617 1.0615544 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0136982363 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000117 0.000095 0.000197 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114056406733 A.U. after 10 cycles NFock= 9 Conv=0.83D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016402 0.000030049 -0.000001494 2 6 -0.000021274 -0.000049743 -0.000064532 3 6 -0.000050811 0.000041190 -0.000062126 4 6 0.000041756 0.000003434 -0.000002798 5 1 -0.000006612 -0.000017395 -0.000002999 6 1 -0.000008760 -0.000025774 0.000011708 7 1 -0.000016561 0.000014947 -0.000012617 8 1 -0.000022421 0.000013037 0.000009791 9 6 0.000124353 0.000020161 -0.000034851 10 1 -0.000022723 0.000025083 0.000000853 11 6 0.000086457 -0.000023610 -0.000056982 12 1 0.000034685 -0.000034952 0.000009603 13 1 -0.000011603 0.000005847 -0.000007176 14 1 0.000003015 -0.000015547 -0.000004904 15 6 -0.000175677 0.000133174 0.000198780 16 1 0.000035763 0.000051112 -0.000055466 17 6 0.000305894 -0.000088688 -0.000060053 18 1 -0.000048259 -0.000058483 0.000025782 19 8 0.000260108 -0.000205701 0.000151135 20 8 -0.000142000 0.000031601 0.000098063 21 6 -0.000246731 0.000128493 -0.000108659 22 1 -0.000041389 0.000013995 -0.000054934 23 1 -0.000060809 0.000007770 0.000023877 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305894 RMS 0.000086972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359935 RMS 0.000044166 Search for a local minimum. Step number 12 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.18D-05 DEPred=-1.98D-05 R= 5.97D-01 TightC=F SS= 1.41D+00 RLast= 6.63D-02 DXNew= 2.6034D+00 1.9903D-01 Trust test= 5.97D-01 RLast= 6.63D-02 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00428 0.00490 0.00650 0.00800 0.01296 Eigenvalues --- 0.01891 0.02102 0.02879 0.03303 0.03709 Eigenvalues --- 0.04120 0.04525 0.04653 0.04831 0.04966 Eigenvalues --- 0.05063 0.05213 0.05651 0.06860 0.06956 Eigenvalues --- 0.07469 0.07710 0.07947 0.07965 0.08237 Eigenvalues --- 0.08591 0.08677 0.08702 0.09645 0.09869 Eigenvalues --- 0.10380 0.11717 0.12366 0.16000 0.16155 Eigenvalues --- 0.16785 0.18444 0.22744 0.23926 0.25649 Eigenvalues --- 0.26019 0.27255 0.27640 0.28256 0.29661 Eigenvalues --- 0.29988 0.30888 0.31299 0.31366 0.31464 Eigenvalues --- 0.31537 0.31580 0.31582 0.31582 0.31587 Eigenvalues --- 0.31603 0.32350 0.35229 0.37218 0.38048 Eigenvalues --- 0.39419 0.45690 0.66795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.43039980D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.62840 0.28613 0.12119 -0.06065 0.02494 Iteration 1 RMS(Cart)= 0.00076171 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93749 0.00004 0.00014 -0.00011 0.00003 2.93752 R2 2.92261 0.00004 0.00009 -0.00011 -0.00002 2.92259 R3 2.08382 0.00001 -0.00002 0.00004 0.00003 2.08385 R4 2.08702 0.00002 -0.00002 0.00007 0.00005 2.08707 R5 2.93536 -0.00002 -0.00011 0.00008 -0.00003 2.93533 R6 2.09215 0.00002 -0.00009 0.00012 0.00003 2.09218 R7 2.86145 0.00007 -0.00003 0.00024 0.00020 2.86165 R8 2.93769 0.00000 0.00003 -0.00016 -0.00012 2.93757 R9 2.93524 0.00002 -0.00001 0.00009 0.00009 2.93533 R10 2.09218 0.00001 -0.00008 0.00009 0.00001 2.09219 R11 2.86144 0.00007 -0.00003 0.00024 0.00021 2.86165 R12 2.08377 0.00002 -0.00003 0.00007 0.00004 2.08381 R13 2.08703 0.00002 -0.00004 0.00009 0.00006 2.08708 R14 2.09016 -0.00001 -0.00013 0.00010 -0.00003 2.09013 R15 2.94573 -0.00007 -0.00012 -0.00016 -0.00027 2.94546 R16 2.72947 -0.00018 -0.00002 -0.00029 -0.00032 2.72915 R17 2.09028 -0.00004 -0.00007 -0.00001 -0.00008 2.09020 R18 2.72902 -0.00008 -0.00009 -0.00004 -0.00013 2.72888 R19 2.03752 0.00001 0.00002 -0.00003 -0.00002 2.03750 R20 2.53451 0.00022 0.00010 0.00021 0.00031 2.53482 R21 2.03751 0.00001 0.00001 -0.00003 -0.00001 2.03749 R22 2.72229 -0.00036 -0.00088 -0.00034 -0.00122 2.72107 R23 2.72105 -0.00002 -0.00030 0.00026 -0.00003 2.72102 R24 2.07695 -0.00006 0.00007 -0.00014 -0.00006 2.07689 R25 2.07534 -0.00006 0.00002 -0.00007 -0.00004 2.07530 A1 1.91803 0.00000 0.00008 0.00000 0.00009 1.91812 A2 1.92608 -0.00001 0.00003 -0.00012 -0.00009 1.92600 A3 1.90658 0.00000 0.00007 -0.00007 0.00000 1.90658 A4 1.93426 -0.00001 -0.00013 0.00013 0.00001 1.93427 A5 1.92442 0.00002 -0.00006 0.00015 0.00009 1.92451 A6 1.85343 -0.00001 0.00000 -0.00010 -0.00010 1.85333 A7 1.85019 -0.00003 -0.00010 0.00021 0.00011 1.85029 A8 1.94973 0.00001 0.00020 -0.00028 -0.00008 1.94965 A9 1.87210 0.00003 0.00021 0.00005 0.00026 1.87236 A10 1.92722 0.00001 -0.00014 0.00019 0.00005 1.92727 A11 1.90176 -0.00001 -0.00023 -0.00015 -0.00038 1.90138 A12 1.95860 -0.00002 0.00005 -0.00001 0.00004 1.95864 A13 1.85031 -0.00003 -0.00010 0.00017 0.00006 1.85037 A14 1.94971 0.00000 0.00017 -0.00021 -0.00005 1.94966 A15 1.87218 0.00003 -0.00017 0.00021 0.00004 1.87222 A16 1.92723 0.00002 -0.00011 0.00010 -0.00001 1.92723 A17 1.90164 -0.00001 0.00019 -0.00033 -0.00014 1.90150 A18 1.95855 -0.00001 0.00002 0.00007 0.00009 1.95864 A19 1.91810 0.00001 -0.00007 0.00005 -0.00002 1.91808 A20 1.93425 -0.00001 0.00000 0.00007 0.00007 1.93432 A21 1.92442 0.00002 -0.00005 0.00012 0.00007 1.92449 A22 1.92610 -0.00001 0.00010 -0.00013 -0.00003 1.92608 A23 1.90648 -0.00001 -0.00001 0.00000 -0.00001 1.90647 A24 1.85344 0.00000 0.00003 -0.00012 -0.00008 1.85336 A25 1.95540 0.00000 0.00010 0.00012 0.00022 1.95562 A26 1.91427 0.00003 0.00003 -0.00004 0.00000 1.91427 A27 1.94953 -0.00001 -0.00037 -0.00010 -0.00046 1.94906 A28 1.99446 -0.00002 0.00022 -0.00039 -0.00017 1.99428 A29 1.81283 0.00003 -0.00001 0.00043 0.00041 1.81325 A30 1.83177 -0.00003 -0.00001 -0.00001 -0.00002 1.83175 A31 1.91405 0.00003 0.00009 0.00006 0.00015 1.91420 A32 1.95524 0.00000 -0.00005 0.00020 0.00015 1.95539 A33 1.94975 -0.00002 -0.00017 -0.00030 -0.00047 1.94927 A34 1.99446 -0.00003 0.00009 -0.00035 -0.00027 1.99419 A35 1.83167 0.00000 0.00009 0.00012 0.00022 1.83188 A36 1.81313 0.00002 -0.00005 0.00026 0.00021 1.81334 A37 2.07739 -0.00002 0.00004 -0.00018 -0.00012 2.07727 A38 2.00116 -0.00004 0.00003 -0.00010 -0.00007 2.00110 A39 2.20463 0.00006 -0.00010 0.00028 0.00019 2.20482 A40 2.00116 -0.00003 0.00001 -0.00008 -0.00007 2.00110 A41 2.07739 -0.00002 0.00006 -0.00020 -0.00013 2.07726 A42 2.20463 0.00006 -0.00009 0.00028 0.00020 2.20483 A43 1.89973 0.00000 0.00045 -0.00004 0.00042 1.90015 A44 1.89990 -0.00002 0.00038 -0.00005 0.00033 1.90024 A45 1.85410 0.00006 0.00061 0.00007 0.00069 1.85478 A46 1.91564 -0.00004 -0.00025 -0.00018 -0.00043 1.91521 A47 1.87267 -0.00005 -0.00001 -0.00017 -0.00017 1.87250 A48 1.91570 0.00000 -0.00029 0.00012 -0.00016 1.91553 A49 1.87262 0.00001 -0.00014 0.00031 0.00017 1.87279 A50 2.02505 0.00002 0.00013 -0.00013 -0.00001 2.02505 D1 -1.07475 0.00003 0.00014 0.00023 0.00037 -1.07438 D2 3.10831 0.00002 0.00025 0.00003 0.00029 3.10860 D3 0.95518 0.00002 -0.00008 0.00019 0.00011 0.95529 D4 1.06357 0.00001 0.00006 0.00033 0.00038 1.06395 D5 -1.03656 0.00001 0.00017 0.00013 0.00030 -1.03626 D6 3.09349 0.00000 -0.00016 0.00028 0.00012 3.09361 D7 3.09504 0.00000 0.00011 0.00009 0.00021 3.09524 D8 0.99491 0.00000 0.00023 -0.00010 0.00012 0.99503 D9 -1.15822 -0.00001 -0.00010 0.00005 -0.00005 -1.15828 D10 0.00081 -0.00001 -0.00021 -0.00022 -0.00043 0.00038 D11 2.13434 -0.00001 -0.00013 -0.00030 -0.00044 2.13391 D12 -2.10176 -0.00002 -0.00012 -0.00033 -0.00045 -2.10222 D13 -2.13266 0.00000 -0.00022 -0.00017 -0.00039 -2.13305 D14 0.00088 0.00000 -0.00014 -0.00025 -0.00039 0.00048 D15 2.04795 0.00000 -0.00013 -0.00028 -0.00041 2.04754 D16 2.10345 0.00001 -0.00011 -0.00022 -0.00032 2.10313 D17 -2.04619 0.00000 -0.00003 -0.00030 -0.00033 -2.04652 D18 0.00088 0.00000 -0.00002 -0.00033 -0.00035 0.00054 D19 -1.16275 0.00000 -0.00036 0.00045 0.00010 -1.16265 D20 1.07142 -0.00001 0.00004 0.00000 0.00003 1.07145 D21 3.09475 -0.00003 -0.00017 -0.00009 -0.00027 3.09448 D22 0.95196 0.00000 -0.00026 0.00035 0.00009 0.95205 D23 -3.09706 0.00000 0.00014 -0.00011 0.00003 -3.09703 D24 -1.07373 -0.00003 -0.00007 -0.00020 -0.00027 -1.07400 D25 3.11064 -0.00002 -0.00044 0.00036 -0.00008 3.11056 D26 -0.93838 -0.00002 -0.00004 -0.00010 -0.00014 -0.93852 D27 1.08496 -0.00005 -0.00025 -0.00019 -0.00044 1.08452 D28 -1.00735 0.00004 0.00105 -0.00007 0.00099 -1.00636 D29 2.13646 0.00000 -0.00086 -0.00044 -0.00130 2.13517 D30 0.98824 0.00002 0.00093 0.00013 0.00106 0.98929 D31 -2.15113 -0.00002 -0.00098 -0.00025 -0.00123 -2.15236 D32 3.12817 0.00002 0.00063 0.00025 0.00088 3.12905 D33 -0.01120 -0.00002 -0.00128 -0.00012 -0.00140 -0.01260 D34 1.07386 -0.00003 0.00010 -0.00003 0.00007 1.07394 D35 -1.06450 -0.00002 0.00008 -0.00006 0.00002 -1.06448 D36 -3.09594 0.00000 -0.00001 0.00016 0.00014 -3.09579 D37 -3.10912 -0.00002 0.00000 0.00008 0.00008 -3.10904 D38 1.03570 -0.00001 -0.00002 0.00005 0.00003 1.03572 D39 -0.99574 0.00000 -0.00012 0.00027 0.00015 -0.99559 D40 -0.95602 -0.00002 0.00001 0.00017 0.00018 -0.95583 D41 -3.09438 -0.00001 -0.00001 0.00014 0.00013 -3.09425 D42 1.15737 0.00000 -0.00010 0.00036 0.00025 1.15762 D43 -1.07203 0.00001 0.00000 0.00028 0.00028 -1.07174 D44 1.16185 0.00000 0.00015 0.00001 0.00016 1.16200 D45 -3.09524 0.00001 -0.00006 0.00027 0.00021 -3.09503 D46 3.09640 0.00002 -0.00007 0.00038 0.00031 3.09671 D47 -0.95291 0.00000 0.00008 0.00010 0.00018 -0.95273 D48 1.07319 0.00001 -0.00014 0.00037 0.00023 1.07342 D49 0.93786 0.00003 -0.00016 0.00045 0.00029 0.93815 D50 -3.11145 0.00001 -0.00001 0.00017 0.00016 -3.11129 D51 -1.08535 0.00002 -0.00022 0.00044 0.00021 -1.08513 D52 -2.13365 -0.00003 -0.00166 0.00001 -0.00165 -2.13530 D53 1.00563 0.00002 0.00098 -0.00021 0.00077 1.00639 D54 2.15382 -0.00001 -0.00154 -0.00013 -0.00167 2.15215 D55 -0.99008 0.00004 0.00110 -0.00035 0.00075 -0.98933 D56 0.01400 -0.00002 -0.00156 -0.00007 -0.00163 0.01238 D57 -3.12990 0.00003 0.00108 -0.00029 0.00079 -3.12911 D58 0.00061 -0.00001 -0.00014 -0.00021 -0.00035 0.00026 D59 -2.21130 -0.00001 -0.00021 -0.00025 -0.00046 -2.21176 D60 2.09736 -0.00002 -0.00024 -0.00046 -0.00071 2.09665 D61 2.21292 0.00000 0.00020 -0.00039 -0.00019 2.21273 D62 0.00100 -0.00001 0.00013 -0.00043 -0.00030 0.00070 D63 -1.97352 -0.00001 0.00009 -0.00064 -0.00055 -1.97407 D64 -2.09604 0.00000 0.00029 -0.00007 0.00021 -2.09583 D65 1.97523 0.00000 0.00021 -0.00011 0.00010 1.97533 D66 0.00071 -0.00001 0.00018 -0.00033 -0.00015 0.00056 D67 -1.81194 -0.00004 -0.00186 0.00021 -0.00165 -1.81359 D68 2.36041 -0.00005 -0.00179 -0.00014 -0.00193 2.35848 D69 0.26114 -0.00002 -0.00202 0.00011 -0.00191 0.25923 D70 1.81070 0.00003 0.00174 0.00035 0.00209 1.81279 D71 -0.26217 0.00000 0.00167 0.00037 0.00204 -0.26013 D72 -2.36153 0.00003 0.00156 0.00059 0.00215 -2.35938 D73 0.00130 -0.00003 -0.00137 0.00014 -0.00123 0.00007 D74 3.14048 0.00001 0.00070 0.00054 0.00124 -3.14146 D75 3.14038 0.00002 0.00149 -0.00011 0.00139 -3.14141 D76 -0.00362 0.00006 0.00357 0.00030 0.00387 0.00025 D77 0.42973 -0.00001 -0.00291 -0.00033 -0.00324 0.42649 D78 -1.64028 -0.00002 -0.00279 -0.00042 -0.00321 -1.64349 D79 2.42838 0.00001 -0.00278 -0.00002 -0.00280 2.42559 D80 -0.42924 -0.00001 0.00303 0.00008 0.00312 -0.42612 D81 1.64074 -0.00002 0.00294 -0.00003 0.00291 1.64366 D82 -2.42792 0.00001 0.00282 0.00009 0.00291 -2.42501 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.004196 0.001800 NO RMS Displacement 0.000762 0.001200 YES Predicted change in Energy=-1.008412D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377825 -0.406095 0.034537 2 6 0 1.174282 -0.390413 -0.049665 3 6 0 0.262177 2.049404 -0.041267 4 6 0 -0.919395 1.042542 0.039850 5 1 0 -0.801727 -0.980034 -0.806240 6 1 0 -0.687069 -0.933500 0.954308 7 1 0 -1.618240 1.202947 -0.797911 8 1 0 -1.496101 1.231961 0.962515 9 6 0 1.523459 0.303183 -1.394940 10 1 0 1.205249 -0.298160 -2.266992 11 6 0 0.977468 1.763087 -1.390024 12 1 0 0.340245 2.012883 -2.258915 13 1 0 -0.090462 3.098289 -0.006040 14 1 0 1.596248 -1.413594 -0.021564 15 6 0 1.208293 1.724799 1.095684 16 1 0 1.442279 2.491683 1.816551 17 6 0 1.677966 0.468351 1.091387 18 1 0 2.359066 0.038612 1.808278 19 8 0 2.143148 2.597602 -1.563491 20 8 0 2.950501 0.439663 -1.570014 21 6 0 3.321957 1.807863 -1.318294 22 1 0 3.633363 1.921420 -0.270426 23 1 0 4.066260 2.088818 -2.075345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554469 0.000000 3 C 2.538665 2.604748 0.000000 4 C 1.546569 2.538672 1.554497 0.000000 5 H 1.102726 2.196513 3.300691 2.195570 0.000000 6 H 1.104431 2.183469 3.284806 2.189738 1.764891 7 H 2.195590 3.301038 2.196581 1.102705 2.330701 8 H 2.189729 3.284441 2.183422 1.104437 2.916088 9 C 2.482209 1.553308 2.544121 2.927936 2.720239 10 H 2.795497 2.219461 3.369613 3.410735 2.574237 11 C 2.927719 2.544181 1.553308 2.482300 3.321302 12 H 3.409839 3.369308 2.219323 2.795099 3.517373 13 H 3.516381 3.711135 1.107139 2.217055 4.216507 14 H 2.217017 1.107133 3.711130 3.516367 2.560073 15 C 2.860509 2.405640 1.514319 2.471298 3.869575 16 H 3.858169 3.443989 2.244936 3.291531 4.895652 17 C 2.471409 1.514322 2.405637 2.860368 3.442046 18 H 3.291579 2.244934 3.443986 3.857916 4.226577 19 O 4.234524 3.486919 2.481077 3.790526 4.695231 20 O 3.790468 2.481016 3.486462 4.234527 4.083883 21 C 4.518866 3.324808 3.324365 4.518777 5.003932 22 H 4.647575 3.382364 3.381389 4.647182 5.326870 23 H 5.515984 4.314336 4.313939 5.515931 5.892857 6 7 8 9 10 6 H 0.000000 7 H 2.915777 0.000000 8 H 2.311671 1.764897 0.000000 9 C 3.454676 3.322092 3.941823 0.000000 10 H 3.789630 3.519035 4.479763 1.106050 0.000000 11 C 3.941847 2.720672 3.454719 1.558669 2.251599 12 H 4.478990 2.574139 3.789409 2.251560 2.467634 13 H 4.187306 2.559978 2.529250 3.513745 4.280962 14 H 2.529102 4.216863 4.186884 2.199723 2.537522 15 C 3.267865 3.441994 2.752158 2.885053 3.924279 16 H 4.124253 4.226468 3.309132 3.887132 4.951235 17 C 2.752702 3.869632 3.267172 2.496593 3.477026 18 H 3.309563 4.895596 4.123313 3.320970 4.248827 19 O 5.178622 4.084020 4.635712 2.382600 3.124101 20 O 4.635698 4.695971 5.178196 1.444205 2.018928 21 C 5.362097 5.004226 5.361665 2.346174 3.133021 22 H 5.321341 5.326704 5.320423 2.887026 3.848188 23 H 6.395884 5.893228 6.395519 3.180767 3.730922 11 12 13 14 15 11 C 0.000000 12 H 1.106085 0.000000 13 H 2.199693 2.537530 0.000000 14 H 3.513811 4.280658 4.816879 0.000000 15 C 2.496696 3.477044 2.187930 3.353843 0.000000 16 H 3.320998 4.248901 2.457459 4.318977 1.078197 17 C 2.885210 3.924233 3.353842 2.187934 1.341370 18 H 3.887384 4.951307 4.318977 2.457461 2.162243 19 O 1.444063 2.018904 2.768638 4.332012 2.950754 20 O 2.382584 3.124587 4.331485 2.768801 3.434066 21 C 2.346014 3.133275 3.877089 3.877804 3.209637 22 H 2.886580 3.847997 3.914306 3.915876 2.790319 23 H 3.180629 3.731307 4.751777 4.752458 4.284379 16 17 18 19 20 16 H 0.000000 17 C 2.162240 0.000000 18 H 2.618802 1.078195 0.000000 19 O 3.453567 3.434892 4.238381 0.000000 20 O 4.237256 2.950122 3.453041 2.304031 0.000000 21 C 3.718610 3.209917 3.719256 1.439931 1.439900 22 H 3.079209 2.790972 3.080553 2.085661 2.085864 23 H 4.711097 4.284629 4.711727 2.054072 2.054261 21 22 23 21 C 0.000000 22 H 1.099044 0.000000 23 H 1.098201 1.863640 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040230 -0.772879 -0.537131 2 6 0 -0.724214 -1.302400 0.098544 3 6 0 -0.723763 1.302348 0.099398 4 6 0 -2.040127 0.773690 -0.536343 5 1 0 -2.155955 -1.164393 -1.561498 6 1 0 -2.901905 -1.155674 0.037978 7 1 0 -2.156293 1.166308 -1.560215 8 1 0 -2.901454 1.155996 0.039625 9 6 0 0.427733 -0.779235 -0.802612 10 1 0 0.405248 -1.233552 -1.810796 11 6 0 0.427878 0.779434 -0.802295 12 1 0 0.404767 1.234083 -1.810355 13 1 0 -0.706595 2.408398 0.145385 14 1 0 -0.707450 -2.408480 0.143804 15 6 0 -0.600910 0.670191 1.469962 16 1 0 -0.523056 1.308608 2.335335 17 6 0 -0.601189 -0.671179 1.469528 18 1 0 -0.523816 -1.310193 2.334502 19 8 0 1.722986 1.151967 -0.283421 20 8 0 1.722659 -1.152064 -0.283099 21 6 0 2.325734 -0.000066 0.335378 22 1 0 2.107198 0.000318 1.412476 23 1 0 3.388680 -0.000069 0.059347 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269611 1.1689020 1.0615160 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0166737616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000114 -0.000067 0.000005 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057322257 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 0.9970 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003493 0.000018528 0.000002800 2 6 -0.000004523 -0.000007973 -0.000029485 3 6 -0.000019920 0.000009363 -0.000014208 4 6 0.000027141 -0.000006279 0.000007108 5 1 -0.000005832 -0.000010782 -0.000001578 6 1 -0.000002962 -0.000008675 0.000004815 7 1 -0.000010613 0.000005133 -0.000007378 8 1 -0.000013196 0.000003173 0.000002246 9 6 0.000086783 0.000004816 0.000007936 10 1 -0.000010043 0.000003562 0.000001989 11 6 -0.000032068 0.000010754 -0.000003728 12 1 0.000009912 -0.000005322 -0.000000614 13 1 0.000001446 0.000001385 -0.000000025 14 1 0.000005163 -0.000001145 -0.000000871 15 6 0.000029526 0.000005304 0.000017964 16 1 -0.000014600 0.000008796 -0.000012455 17 6 0.000004331 0.000006671 0.000029724 18 1 0.000003685 -0.000013356 -0.000017691 19 8 -0.000031604 0.000014580 0.000002170 20 8 -0.000032945 -0.000031802 0.000001227 21 6 0.000005060 0.000030946 0.000010608 22 1 0.000005063 -0.000021145 -0.000007179 23 1 0.000003688 -0.000016533 0.000006625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086783 RMS 0.000017408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044820 RMS 0.000008373 Search for a local minimum. Step number 13 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -9.16D-07 DEPred=-1.01D-06 R= 9.08D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 2.6034D+00 3.3541D-02 Trust test= 9.08D-01 RLast= 1.12D-02 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 0 Eigenvalues --- 0.00440 0.00492 0.00655 0.00797 0.01295 Eigenvalues --- 0.02100 0.02205 0.02883 0.03304 0.03726 Eigenvalues --- 0.04115 0.04529 0.04656 0.04828 0.04972 Eigenvalues --- 0.05065 0.05208 0.05631 0.06791 0.06958 Eigenvalues --- 0.07455 0.07713 0.07937 0.07969 0.08325 Eigenvalues --- 0.08598 0.08680 0.08751 0.09624 0.09869 Eigenvalues --- 0.10405 0.11718 0.12364 0.15965 0.16002 Eigenvalues --- 0.16810 0.18452 0.22786 0.24759 0.25762 Eigenvalues --- 0.26808 0.27235 0.27605 0.28933 0.29736 Eigenvalues --- 0.30027 0.31021 0.31327 0.31411 0.31473 Eigenvalues --- 0.31542 0.31566 0.31582 0.31582 0.31586 Eigenvalues --- 0.31686 0.32760 0.35141 0.37242 0.38072 Eigenvalues --- 0.39290 0.46339 0.66296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.54906804D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99148 0.01379 0.00187 -0.00949 0.00236 Iteration 1 RMS(Cart)= 0.00018365 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93752 0.00001 0.00000 0.00004 0.00004 2.93756 R2 2.92259 0.00000 0.00000 -0.00002 -0.00001 2.92258 R3 2.08385 0.00001 0.00000 0.00002 0.00002 2.08387 R4 2.08707 0.00001 0.00000 0.00003 0.00003 2.08710 R5 2.93533 -0.00001 0.00000 -0.00003 -0.00003 2.93529 R6 2.09218 0.00000 0.00001 0.00000 0.00001 2.09218 R7 2.86165 0.00002 0.00000 0.00006 0.00006 2.86172 R8 2.93757 0.00000 0.00000 -0.00002 -0.00002 2.93755 R9 2.93533 -0.00001 0.00000 0.00000 0.00001 2.93533 R10 2.09219 0.00000 0.00001 -0.00001 0.00000 2.09219 R11 2.86165 0.00002 0.00000 0.00007 0.00007 2.86172 R12 2.08381 0.00001 0.00000 0.00004 0.00004 2.08385 R13 2.08708 0.00001 0.00000 0.00003 0.00003 2.08712 R14 2.09013 0.00000 0.00001 -0.00002 -0.00001 2.09012 R15 2.94546 0.00001 0.00000 0.00005 0.00005 2.94551 R16 2.72915 -0.00004 0.00000 -0.00013 -0.00013 2.72902 R17 2.09020 -0.00001 0.00001 -0.00004 -0.00003 2.09017 R18 2.72888 -0.00001 0.00001 -0.00002 -0.00001 2.72887 R19 2.03750 -0.00001 0.00000 -0.00003 -0.00004 2.03746 R20 2.53482 0.00002 0.00000 0.00000 0.00000 2.53482 R21 2.03749 0.00000 0.00000 -0.00003 -0.00003 2.03746 R22 2.72107 0.00003 0.00007 -0.00001 0.00005 2.72113 R23 2.72102 0.00001 0.00000 0.00003 0.00004 2.72105 R24 2.07689 -0.00001 0.00000 -0.00001 -0.00001 2.07688 R25 2.07530 -0.00001 0.00000 -0.00001 -0.00001 2.07529 A1 1.91812 0.00000 0.00000 0.00000 0.00000 1.91812 A2 1.92600 0.00000 0.00000 0.00001 0.00000 1.92600 A3 1.90658 0.00000 0.00000 0.00000 0.00000 1.90657 A4 1.93427 0.00000 0.00000 0.00003 0.00003 1.93430 A5 1.92451 0.00000 0.00000 0.00003 0.00003 1.92455 A6 1.85333 0.00000 0.00000 -0.00007 -0.00007 1.85326 A7 1.85029 0.00001 0.00001 0.00006 0.00007 1.85037 A8 1.94965 0.00000 0.00001 0.00000 0.00001 1.94966 A9 1.87236 0.00000 -0.00001 0.00003 0.00002 1.87238 A10 1.92727 0.00000 0.00000 -0.00001 -0.00001 1.92726 A11 1.90138 0.00000 0.00000 -0.00008 -0.00007 1.90131 A12 1.95864 0.00000 0.00000 -0.00001 -0.00002 1.95863 A13 1.85037 0.00000 0.00001 0.00002 0.00003 1.85039 A14 1.94966 0.00000 0.00001 -0.00001 0.00000 1.94966 A15 1.87222 0.00000 -0.00002 0.00007 0.00005 1.87227 A16 1.92723 0.00000 0.00000 0.00001 0.00001 1.92723 A17 1.90150 -0.00001 0.00001 -0.00010 -0.00009 1.90141 A18 1.95864 0.00000 0.00000 0.00000 0.00000 1.95864 A19 1.91808 0.00000 0.00000 0.00001 0.00001 1.91809 A20 1.93432 0.00000 0.00000 0.00002 0.00002 1.93434 A21 1.92449 0.00000 0.00000 0.00004 0.00004 1.92453 A22 1.92608 0.00000 0.00000 -0.00002 -0.00002 1.92606 A23 1.90647 0.00000 0.00000 0.00003 0.00003 1.90650 A24 1.85336 0.00000 0.00000 -0.00008 -0.00008 1.85328 A25 1.95562 0.00000 0.00000 -0.00001 -0.00001 1.95562 A26 1.91427 0.00000 0.00000 -0.00002 -0.00003 1.91424 A27 1.94906 -0.00001 -0.00001 0.00000 0.00000 1.94906 A28 1.99428 -0.00001 -0.00001 -0.00009 -0.00010 1.99418 A29 1.81325 0.00000 0.00001 0.00005 0.00006 1.81331 A30 1.83175 0.00002 0.00001 0.00008 0.00009 1.83184 A31 1.91420 0.00001 0.00000 0.00002 0.00002 1.91422 A32 1.95539 0.00000 0.00000 0.00010 0.00010 1.95549 A33 1.94927 -0.00001 0.00000 -0.00009 -0.00009 1.94919 A34 1.99419 -0.00001 0.00000 -0.00003 -0.00003 1.99416 A35 1.83188 0.00000 0.00000 -0.00005 -0.00005 1.83183 A36 1.81334 0.00000 0.00000 0.00003 0.00003 1.81337 A37 2.07727 -0.00002 0.00000 -0.00014 -0.00014 2.07713 A38 2.00110 0.00000 0.00000 -0.00001 -0.00001 2.00109 A39 2.20482 0.00002 0.00000 0.00014 0.00014 2.20496 A40 2.00110 0.00000 0.00000 0.00000 0.00000 2.00109 A41 2.07726 -0.00002 0.00000 -0.00014 -0.00014 2.07712 A42 2.20483 0.00002 0.00000 0.00014 0.00014 2.20497 A43 1.90015 -0.00002 -0.00003 0.00003 0.00001 1.90016 A44 1.90024 -0.00001 -0.00002 -0.00005 -0.00007 1.90017 A45 1.85478 0.00001 -0.00002 0.00005 0.00003 1.85482 A46 1.91521 0.00002 0.00001 0.00018 0.00019 1.91540 A47 1.87250 0.00001 0.00000 0.00017 0.00017 1.87267 A48 1.91553 -0.00002 0.00000 -0.00021 -0.00021 1.91532 A49 1.87279 -0.00001 0.00001 -0.00016 -0.00015 1.87264 A50 2.02505 0.00000 0.00000 -0.00002 -0.00002 2.02502 D1 -1.07438 0.00000 0.00001 0.00012 0.00012 -1.07426 D2 3.10860 0.00000 0.00000 0.00008 0.00009 3.10868 D3 0.95529 0.00000 0.00001 0.00007 0.00008 0.95537 D4 1.06395 0.00000 0.00001 0.00016 0.00017 1.06412 D5 -1.03626 0.00000 0.00000 0.00013 0.00013 -1.03613 D6 3.09361 0.00000 0.00001 0.00012 0.00013 3.09374 D7 3.09524 0.00000 0.00000 0.00008 0.00008 3.09532 D8 0.99503 0.00000 0.00000 0.00004 0.00004 0.99508 D9 -1.15828 0.00000 0.00001 0.00003 0.00004 -1.15823 D10 0.00038 0.00000 -0.00001 -0.00016 -0.00017 0.00020 D11 2.13391 0.00000 -0.00001 -0.00017 -0.00017 2.13373 D12 -2.10222 0.00000 -0.00001 -0.00023 -0.00024 -2.10246 D13 -2.13305 0.00000 0.00000 -0.00020 -0.00020 -2.13325 D14 0.00048 0.00000 0.00000 -0.00020 -0.00020 0.00028 D15 2.04754 0.00000 0.00000 -0.00026 -0.00027 2.04727 D16 2.10313 0.00000 0.00000 -0.00015 -0.00015 2.10298 D17 -2.04652 0.00000 0.00000 -0.00015 -0.00015 -2.04668 D18 0.00054 0.00000 0.00000 -0.00021 -0.00022 0.00032 D19 -1.16265 0.00000 0.00001 0.00017 0.00017 -1.16248 D20 1.07145 -0.00001 0.00000 0.00002 0.00001 1.07147 D21 3.09448 0.00000 0.00000 0.00011 0.00011 3.09459 D22 0.95205 0.00001 0.00002 0.00021 0.00022 0.95227 D23 -3.09703 -0.00001 0.00001 0.00006 0.00006 -3.09697 D24 -1.07400 0.00001 0.00001 0.00014 0.00015 -1.07385 D25 3.11056 0.00000 0.00001 0.00013 0.00014 3.11071 D26 -0.93852 -0.00001 0.00000 -0.00002 -0.00001 -0.93853 D27 1.08452 0.00000 0.00001 0.00007 0.00008 1.08459 D28 -1.00636 0.00000 0.00001 0.00011 0.00012 -1.00625 D29 2.13517 0.00000 -0.00007 0.00035 0.00028 2.13545 D30 0.98929 0.00001 0.00002 0.00016 0.00018 0.98947 D31 -2.15236 0.00001 -0.00006 0.00041 0.00034 -2.15202 D32 3.12905 0.00000 0.00001 0.00009 0.00010 3.12915 D33 -0.01260 0.00000 -0.00007 0.00033 0.00026 -0.01234 D34 1.07394 -0.00001 0.00000 0.00006 0.00006 1.07400 D35 -1.06448 -0.00001 0.00000 0.00005 0.00005 -1.06444 D36 -3.09579 0.00000 0.00000 0.00014 0.00013 -3.09566 D37 -3.10904 0.00000 0.00000 0.00009 0.00009 -3.10895 D38 1.03572 0.00000 0.00000 0.00007 0.00007 1.03580 D39 -0.99559 0.00000 0.00000 0.00016 0.00016 -0.99543 D40 -0.95583 0.00000 -0.00001 0.00014 0.00013 -0.95570 D41 -3.09425 0.00000 -0.00001 0.00012 0.00011 -3.09414 D42 1.15762 0.00000 -0.00001 0.00021 0.00020 1.15782 D43 -1.07174 0.00000 0.00000 0.00008 0.00009 -1.07166 D44 1.16200 0.00000 0.00001 0.00013 0.00014 1.16214 D45 -3.09503 0.00000 0.00001 0.00018 0.00018 -3.09485 D46 3.09671 0.00000 -0.00001 0.00007 0.00006 3.09677 D47 -0.95273 0.00000 0.00000 0.00012 0.00012 -0.95261 D48 1.07342 0.00000 0.00000 0.00016 0.00016 1.07359 D49 0.93815 0.00000 -0.00001 0.00012 0.00012 0.93827 D50 -3.11129 0.00000 0.00000 0.00018 0.00017 -3.11112 D51 -1.08513 0.00001 0.00000 0.00022 0.00022 -1.08492 D52 -2.13530 0.00000 0.00005 -0.00004 0.00001 -2.13530 D53 1.00639 0.00000 0.00003 0.00002 0.00005 1.00644 D54 2.15215 0.00000 0.00004 -0.00005 -0.00001 2.15215 D55 -0.98933 0.00000 0.00002 0.00001 0.00003 -0.98930 D56 0.01238 0.00000 0.00004 0.00000 0.00004 0.01242 D57 -3.12911 0.00000 0.00002 0.00006 0.00009 -3.12903 D58 0.00026 0.00001 0.00000 -0.00010 -0.00010 0.00016 D59 -2.21176 0.00000 -0.00001 -0.00023 -0.00023 -2.21199 D60 2.09665 0.00000 0.00000 -0.00022 -0.00022 2.09643 D61 2.21273 0.00000 -0.00001 -0.00020 -0.00021 2.21251 D62 0.00070 -0.00001 -0.00002 -0.00033 -0.00034 0.00036 D63 -1.97407 -0.00001 -0.00001 -0.00032 -0.00033 -1.97441 D64 -2.09583 0.00001 0.00000 -0.00014 -0.00014 -2.09597 D65 1.97533 0.00000 0.00000 -0.00027 -0.00027 1.97506 D66 0.00056 0.00000 0.00000 -0.00026 -0.00026 0.00030 D67 -1.81359 0.00000 0.00008 0.00010 0.00018 -1.81341 D68 2.35848 0.00000 0.00008 0.00007 0.00015 2.35863 D69 0.25923 0.00000 0.00007 0.00012 0.00020 0.25942 D70 1.81279 0.00000 -0.00007 0.00025 0.00018 1.81297 D71 -0.26013 0.00000 -0.00007 0.00029 0.00023 -0.25991 D72 -2.35938 0.00001 -0.00006 0.00034 0.00027 -2.35911 D73 0.00007 0.00000 -0.00002 -0.00012 -0.00014 -0.00008 D74 -3.14146 0.00000 0.00006 -0.00038 -0.00032 3.14141 D75 -3.14141 0.00000 -0.00005 -0.00005 -0.00010 -3.14151 D76 0.00025 0.00000 0.00004 -0.00032 -0.00028 -0.00003 D77 0.42649 0.00000 0.00011 -0.00021 -0.00010 0.42639 D78 -1.64349 0.00001 0.00012 -0.00009 0.00003 -1.64346 D79 2.42559 -0.00001 0.00012 -0.00029 -0.00018 2.42541 D80 -0.42612 0.00000 -0.00011 0.00005 -0.00006 -0.42618 D81 1.64366 0.00001 -0.00012 0.00018 0.00007 1.64372 D82 -2.42501 -0.00001 -0.00011 -0.00009 -0.00020 -2.42521 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001074 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-3.733076D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5545 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5466 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1027 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1044 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5533 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1071 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5143 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5545 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5533 -DE/DX = 0.0 ! ! R10 R(3,13) 1.1071 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5143 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1027 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1044 -DE/DX = 0.0 ! ! R14 R(9,10) 1.106 -DE/DX = 0.0 ! ! R15 R(9,11) 1.5587 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4442 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1061 -DE/DX = 0.0 ! ! R18 R(11,19) 1.4441 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0782 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3414 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0782 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4399 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4399 -DE/DX = 0.0 ! ! R24 R(21,22) 1.099 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.9 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.3515 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.2388 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.8255 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.2664 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.1881 -DE/DX = 0.0 ! ! A7 A(1,2,9) 106.014 -DE/DX = 0.0 ! ! A8 A(1,2,14) 111.7068 -DE/DX = 0.0 ! ! A9 A(1,2,17) 107.2783 -DE/DX = 0.0 ! ! A10 A(9,2,14) 110.4246 -DE/DX = 0.0 ! ! A11 A(9,2,17) 108.9411 -DE/DX = 0.0 ! ! A12 A(14,2,17) 112.222 -DE/DX = 0.0 ! ! A13 A(4,3,11) 106.0182 -DE/DX = 0.0 ! ! A14 A(4,3,13) 111.7074 -DE/DX = 0.0 ! ! A15 A(4,3,15) 107.27 -DE/DX = 0.0 ! ! A16 A(11,3,13) 110.4219 -DE/DX = 0.0 ! ! A17 A(11,3,15) 108.948 -DE/DX = 0.0 ! ! A18 A(13,3,15) 112.2216 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.8981 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.8283 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.2654 -DE/DX = 0.0 ! ! A22 A(3,4,7) 110.3561 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.233 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.1895 -DE/DX = 0.0 ! ! A25 A(2,9,10) 112.0489 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.6795 -DE/DX = 0.0 ! ! A27 A(2,9,20) 111.6732 -DE/DX = 0.0 ! ! A28 A(10,9,11) 114.2641 -DE/DX = 0.0 ! ! A29 A(10,9,20) 103.8914 -DE/DX = 0.0 ! ! A30 A(11,9,20) 104.9514 -DE/DX = 0.0 ! ! A31 A(3,11,9) 109.6756 -DE/DX = 0.0 ! ! A32 A(3,11,12) 112.0358 -DE/DX = 0.0 ! ! A33 A(3,11,19) 111.6852 -DE/DX = 0.0 ! ! A34 A(9,11,12) 114.2586 -DE/DX = 0.0 ! ! A35 A(9,11,19) 104.9593 -DE/DX = 0.0 ! ! A36 A(12,11,19) 103.8967 -DE/DX = 0.0 ! ! A37 A(3,15,16) 119.0188 -DE/DX = 0.0 ! ! A38 A(3,15,17) 114.6544 -DE/DX = 0.0 ! ! A39 A(16,15,17) 126.3268 -DE/DX = 0.0 ! ! A40 A(2,17,15) 114.6544 -DE/DX = 0.0 ! ! A41 A(2,17,18) 119.0184 -DE/DX = 0.0 ! ! A42 A(15,17,18) 126.3272 -DE/DX = 0.0 ! ! A43 A(11,19,21) 108.8707 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.8755 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.2713 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.7336 -DE/DX = 0.0 ! ! A47 A(19,21,23) 107.2861 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.752 -DE/DX = 0.0 ! ! A49 A(20,21,23) 107.3029 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.0266 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -61.5573 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.1095 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 54.734 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 60.9597 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -59.3735 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 177.251 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 177.3444 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 57.0112 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -66.3643 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0215 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 122.264 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.4483 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -122.2147 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0278 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 117.3155 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.5005 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -117.257 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0307 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -66.6151 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 61.3896 -DE/DX = 0.0 ! ! D21 D(1,2,9,20) 177.3009 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) 54.5483 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) -177.447 -DE/DX = 0.0 ! ! D24 D(14,2,9,20) -61.5357 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) 178.2222 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) -53.773 -DE/DX = 0.0 ! ! D27 D(17,2,9,20) 62.1382 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -57.6604 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 122.336 -DE/DX = 0.0 ! ! D30 D(9,2,17,15) 56.6824 -DE/DX = 0.0 ! ! D31 D(9,2,17,18) -123.3212 -DE/DX = 0.0 ! ! D32 D(14,2,17,15) 179.2815 -DE/DX = 0.0 ! ! D33 D(14,2,17,18) -0.7221 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 61.532 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -60.9903 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -177.3759 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -178.1351 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 59.3426 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -57.043 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -54.7653 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -177.2876 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 66.3268 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -61.4065 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 66.5779 -DE/DX = 0.0 ! ! D45 D(4,3,11,19) -177.3321 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) 177.4283 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) -54.5873 -DE/DX = 0.0 ! ! D48 D(13,3,11,19) 61.5026 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 53.752 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) -178.2636 -DE/DX = 0.0 ! ! D51 D(15,3,11,19) -62.1736 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -122.3439 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 57.6621 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) 123.3094 -DE/DX = 0.0 ! ! D55 D(11,3,15,17) -56.6846 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) 0.7092 -DE/DX = 0.0 ! ! D57 D(13,3,15,17) -179.2849 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0151 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) -126.7245 -DE/DX = 0.0 ! ! D60 D(2,9,11,19) 120.1291 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) 126.7799 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) 0.0403 -DE/DX = 0.0 ! ! D63 D(10,9,11,19) -113.1061 -DE/DX = 0.0 ! ! D64 D(20,9,11,3) -120.0822 -DE/DX = 0.0 ! ! D65 D(20,9,11,12) 113.1782 -DE/DX = 0.0 ! ! D66 D(20,9,11,19) 0.0318 -DE/DX = 0.0 ! ! D67 D(2,9,20,21) -103.911 -DE/DX = 0.0 ! ! D68 D(10,9,20,21) 135.1309 -DE/DX = 0.0 ! ! D69 D(11,9,20,21) 14.8526 -DE/DX = 0.0 ! ! D70 D(3,11,19,21) 103.8654 -DE/DX = 0.0 ! ! D71 D(9,11,19,21) -14.9046 -DE/DX = 0.0 ! ! D72 D(12,11,19,21) -135.1827 -DE/DX = 0.0 ! ! D73 D(3,15,17,2) 0.0038 -DE/DX = 0.0 ! ! D74 D(3,15,17,18) 180.0077 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) -179.9897 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.0142 -DE/DX = 0.0 ! ! D77 D(11,19,21,20) 24.4363 -DE/DX = 0.0 ! ! D78 D(11,19,21,22) -94.1652 -DE/DX = 0.0 ! ! D79 D(11,19,21,23) 138.9758 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -24.4148 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) 94.1746 -DE/DX = 0.0 ! ! D82 D(9,20,21,23) -138.9429 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377825 -0.406095 0.034537 2 6 0 1.174282 -0.390413 -0.049665 3 6 0 0.262177 2.049404 -0.041267 4 6 0 -0.919395 1.042542 0.039850 5 1 0 -0.801727 -0.980034 -0.806240 6 1 0 -0.687069 -0.933500 0.954308 7 1 0 -1.618240 1.202947 -0.797911 8 1 0 -1.496101 1.231961 0.962515 9 6 0 1.523459 0.303183 -1.394940 10 1 0 1.205249 -0.298160 -2.266992 11 6 0 0.977468 1.763087 -1.390024 12 1 0 0.340245 2.012883 -2.258915 13 1 0 -0.090462 3.098289 -0.006040 14 1 0 1.596248 -1.413594 -0.021564 15 6 0 1.208293 1.724799 1.095684 16 1 0 1.442279 2.491683 1.816551 17 6 0 1.677966 0.468351 1.091387 18 1 0 2.359066 0.038612 1.808278 19 8 0 2.143148 2.597602 -1.563491 20 8 0 2.950501 0.439663 -1.570014 21 6 0 3.321957 1.807863 -1.318294 22 1 0 3.633363 1.921420 -0.270426 23 1 0 4.066260 2.088818 -2.075345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554469 0.000000 3 C 2.538665 2.604748 0.000000 4 C 1.546569 2.538672 1.554497 0.000000 5 H 1.102726 2.196513 3.300691 2.195570 0.000000 6 H 1.104431 2.183469 3.284806 2.189738 1.764891 7 H 2.195590 3.301038 2.196581 1.102705 2.330701 8 H 2.189729 3.284441 2.183422 1.104437 2.916088 9 C 2.482209 1.553308 2.544121 2.927936 2.720239 10 H 2.795497 2.219461 3.369613 3.410735 2.574237 11 C 2.927719 2.544181 1.553308 2.482300 3.321302 12 H 3.409839 3.369308 2.219323 2.795099 3.517373 13 H 3.516381 3.711135 1.107139 2.217055 4.216507 14 H 2.217017 1.107133 3.711130 3.516367 2.560073 15 C 2.860509 2.405640 1.514319 2.471298 3.869575 16 H 3.858169 3.443989 2.244936 3.291531 4.895652 17 C 2.471409 1.514322 2.405637 2.860368 3.442046 18 H 3.291579 2.244934 3.443986 3.857916 4.226577 19 O 4.234524 3.486919 2.481077 3.790526 4.695231 20 O 3.790468 2.481016 3.486462 4.234527 4.083883 21 C 4.518866 3.324808 3.324365 4.518777 5.003932 22 H 4.647575 3.382364 3.381389 4.647182 5.326870 23 H 5.515984 4.314336 4.313939 5.515931 5.892857 6 7 8 9 10 6 H 0.000000 7 H 2.915777 0.000000 8 H 2.311671 1.764897 0.000000 9 C 3.454676 3.322092 3.941823 0.000000 10 H 3.789630 3.519035 4.479763 1.106050 0.000000 11 C 3.941847 2.720672 3.454719 1.558669 2.251599 12 H 4.478990 2.574139 3.789409 2.251560 2.467634 13 H 4.187306 2.559978 2.529250 3.513745 4.280962 14 H 2.529102 4.216863 4.186884 2.199723 2.537522 15 C 3.267865 3.441994 2.752158 2.885053 3.924279 16 H 4.124253 4.226468 3.309132 3.887132 4.951235 17 C 2.752702 3.869632 3.267172 2.496593 3.477026 18 H 3.309563 4.895596 4.123313 3.320970 4.248827 19 O 5.178622 4.084020 4.635712 2.382600 3.124101 20 O 4.635698 4.695971 5.178196 1.444205 2.018928 21 C 5.362097 5.004226 5.361665 2.346174 3.133021 22 H 5.321341 5.326704 5.320423 2.887026 3.848188 23 H 6.395884 5.893228 6.395519 3.180767 3.730922 11 12 13 14 15 11 C 0.000000 12 H 1.106085 0.000000 13 H 2.199693 2.537530 0.000000 14 H 3.513811 4.280658 4.816879 0.000000 15 C 2.496696 3.477044 2.187930 3.353843 0.000000 16 H 3.320998 4.248901 2.457459 4.318977 1.078197 17 C 2.885210 3.924233 3.353842 2.187934 1.341370 18 H 3.887384 4.951307 4.318977 2.457461 2.162243 19 O 1.444063 2.018904 2.768638 4.332012 2.950754 20 O 2.382584 3.124587 4.331485 2.768801 3.434066 21 C 2.346014 3.133275 3.877089 3.877804 3.209637 22 H 2.886580 3.847997 3.914306 3.915876 2.790319 23 H 3.180629 3.731307 4.751777 4.752458 4.284379 16 17 18 19 20 16 H 0.000000 17 C 2.162240 0.000000 18 H 2.618802 1.078195 0.000000 19 O 3.453567 3.434892 4.238381 0.000000 20 O 4.237256 2.950122 3.453041 2.304031 0.000000 21 C 3.718610 3.209917 3.719256 1.439931 1.439900 22 H 3.079209 2.790972 3.080553 2.085661 2.085864 23 H 4.711097 4.284629 4.711727 2.054072 2.054261 21 22 23 21 C 0.000000 22 H 1.099044 0.000000 23 H 1.098201 1.863640 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040230 -0.772879 -0.537131 2 6 0 -0.724214 -1.302400 0.098544 3 6 0 -0.723763 1.302348 0.099398 4 6 0 -2.040127 0.773690 -0.536343 5 1 0 -2.155955 -1.164393 -1.561498 6 1 0 -2.901905 -1.155674 0.037978 7 1 0 -2.156293 1.166308 -1.560215 8 1 0 -2.901454 1.155996 0.039625 9 6 0 0.427733 -0.779235 -0.802612 10 1 0 0.405248 -1.233552 -1.810796 11 6 0 0.427878 0.779434 -0.802295 12 1 0 0.404767 1.234083 -1.810355 13 1 0 -0.706595 2.408398 0.145385 14 1 0 -0.707450 -2.408480 0.143804 15 6 0 -0.600910 0.670191 1.469962 16 1 0 -0.523056 1.308608 2.335335 17 6 0 -0.601189 -0.671179 1.469528 18 1 0 -0.523816 -1.310193 2.334502 19 8 0 1.722986 1.151967 -0.283421 20 8 0 1.722659 -1.152064 -0.283099 21 6 0 2.325734 -0.000066 0.335378 22 1 0 2.107198 0.000318 1.412476 23 1 0 3.388680 -0.000069 0.059347 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269611 1.1689020 1.0615160 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16104 -1.10573 -1.04409 -0.96524 -0.96062 Alpha occ. eigenvalues -- -0.95220 -0.85738 -0.80247 -0.77612 -0.76452 Alpha occ. eigenvalues -- -0.66413 -0.63923 -0.63774 -0.61713 -0.58690 Alpha occ. eigenvalues -- -0.55833 -0.53874 -0.51920 -0.51501 -0.50930 Alpha occ. eigenvalues -- -0.48822 -0.48548 -0.47209 -0.46959 -0.44221 Alpha occ. eigenvalues -- -0.41847 -0.41594 -0.38069 -0.37895 -0.35035 Alpha virt. eigenvalues -- 0.03700 0.06159 0.08177 0.11365 0.12286 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13584 0.14172 0.14834 Alpha virt. eigenvalues -- 0.15501 0.16499 0.17154 0.19037 0.19121 Alpha virt. eigenvalues -- 0.19570 0.20030 0.20333 0.20881 0.20982 Alpha virt. eigenvalues -- 0.21280 0.22444 0.22495 0.22703 0.22743 Alpha virt. eigenvalues -- 0.23012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.271163 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122496 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122520 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271146 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867845 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858614 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867848 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858611 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.899110 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862668 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.899151 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862651 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858968 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858969 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.159168 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854594 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.159076 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854595 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483811 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483857 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773265 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.884066 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.865809 Mulliken charges: 1 1 C -0.271163 2 C -0.122496 3 C -0.122520 4 C -0.271146 5 H 0.132155 6 H 0.141386 7 H 0.132152 8 H 0.141389 9 C 0.100890 10 H 0.137332 11 C 0.100849 12 H 0.137349 13 H 0.141032 14 H 0.141031 15 C -0.159168 16 H 0.145406 17 C -0.159076 18 H 0.145405 19 O -0.483811 20 O -0.483857 21 C 0.226735 22 H 0.115934 23 H 0.134191 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002378 2 C 0.018535 3 C 0.018511 4 C 0.002395 9 C 0.238222 11 C 0.238199 15 C -0.013762 17 C -0.013671 19 O -0.483811 20 O -0.483857 21 C 0.476861 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2776 Y= 0.0005 Z= -0.0404 Tot= 2.2780 N-N= 3.880166737616D+02 E-N=-6.996311912496D+02 KE=-3.767604874688D+01 1\1\GINC-CX1-133-1-19\FOpt\RPM6\ZDO\C9H12O2\SCAN-USER-1\20-Feb-2018\0\ \# opt freq pm6 geom=connectivity integral=grid=ultrafine\\Title Card Required\\0,1\C,-0.3778249777,-0.4060948121,0.0345370624\C,1.174282156 7,-0.390412886,-0.0496652907\C,0.2621766683,2.0494036752,-0.0412666698 \C,-0.9193948859,1.0425421185,0.0398502476\H,-0.8017266239,-0.98003359 84,-0.8062396739\H,-0.687069191,-0.9334997864,0.9543082857\H,-1.618240 0962,1.2029472271,-0.7979110512\H,-1.4961014753,1.2319611172,0.9625154 3\C,1.5234589486,0.3031831578,-1.3949401081\H,1.2052485968,-0.29816039 38,-2.2669915706\C,0.9774679851,1.7630868794,-1.3900236564\H,0.3402445 621,2.0128832627,-2.2589152081\H,-0.0904619393,3.0982893148,-0.0060402 442\H,1.5962481794,-1.4135937478,-0.0215641207\C,1.2082930554,1.724799 3239,1.0956839744\H,1.4422785591,2.4916826788,1.8165514972\C,1.6779657 574,0.468350876,1.0913869342\H,2.3590660495,0.0386123358,1.8082776716\ O,2.1431482406,2.5976020933,-1.5634911926\O,2.9505011297,0.4396634183, -1.5700136073\C,3.3219574952,1.8078631912,-1.3182944872\H,3.633363066, 1.9214197332,-0.2704260511\H,4.0662596095,2.0888180412,-2.0753445011\\ Version=ES64L-G09RevD.01\State=1-A\HF=-0.1140573\RMSD=5.348e-09\RMSF=1 .741e-05\Dipole=-0.7407263,-0.2783141,0.4208198\PG=C01 [X(C9H12O2)]\\@ THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 0 minutes 30.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue Feb 20 15:36:06 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3778249777,-0.4060948121,0.0345370624 C,0,1.1742821567,-0.390412886,-0.0496652907 C,0,0.2621766683,2.0494036752,-0.0412666698 C,0,-0.9193948859,1.0425421185,0.0398502476 H,0,-0.8017266239,-0.9800335984,-0.8062396739 H,0,-0.687069191,-0.9334997864,0.9543082857 H,0,-1.6182400962,1.2029472271,-0.7979110512 H,0,-1.4961014753,1.2319611172,0.96251543 C,0,1.5234589486,0.3031831578,-1.3949401081 H,0,1.2052485968,-0.2981603938,-2.2669915706 C,0,0.9774679851,1.7630868794,-1.3900236564 H,0,0.3402445621,2.0128832627,-2.2589152081 H,0,-0.0904619393,3.0982893148,-0.0060402442 H,0,1.5962481794,-1.4135937478,-0.0215641207 C,0,1.2082930554,1.7247993239,1.0956839744 H,0,1.4422785591,2.4916826788,1.8165514972 C,0,1.6779657574,0.468350876,1.0913869342 H,0,2.3590660495,0.0386123358,1.8082776716 O,0,2.1431482406,2.5976020933,-1.5634911926 O,0,2.9505011297,0.4396634183,-1.5700136073 C,0,3.3219574952,1.8078631912,-1.3182944872 H,0,3.633363066,1.9214197332,-0.2704260511 H,0,4.0662596095,2.0888180412,-2.0753445011 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5545 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5466 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1027 calculate D2E/DX2 analytically ! ! R4 R(1,6) 1.1044 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.5533 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.1071 calculate D2E/DX2 analytically ! ! R7 R(2,17) 1.5143 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5545 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.5533 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.1071 calculate D2E/DX2 analytically ! ! R11 R(3,15) 1.5143 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1027 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1044 calculate D2E/DX2 analytically ! ! R14 R(9,10) 1.106 calculate D2E/DX2 analytically ! ! R15 R(9,11) 1.5587 calculate D2E/DX2 analytically ! ! R16 R(9,20) 1.4442 calculate D2E/DX2 analytically ! ! R17 R(11,12) 1.1061 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.4441 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.0782 calculate D2E/DX2 analytically ! ! R20 R(15,17) 1.3414 calculate D2E/DX2 analytically ! ! R21 R(17,18) 1.0782 calculate D2E/DX2 analytically ! ! R22 R(19,21) 1.4399 calculate D2E/DX2 analytically ! ! R23 R(20,21) 1.4399 calculate D2E/DX2 analytically ! ! R24 R(21,22) 1.099 calculate D2E/DX2 analytically ! ! R25 R(21,23) 1.0982 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.9 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 110.3515 calculate D2E/DX2 analytically ! ! A3 A(2,1,6) 109.2388 calculate D2E/DX2 analytically ! ! A4 A(4,1,5) 110.8255 calculate D2E/DX2 analytically ! ! A5 A(4,1,6) 110.2664 calculate D2E/DX2 analytically ! ! A6 A(5,1,6) 106.1881 calculate D2E/DX2 analytically ! ! A7 A(1,2,9) 106.014 calculate D2E/DX2 analytically ! ! A8 A(1,2,14) 111.7068 calculate D2E/DX2 analytically ! ! A9 A(1,2,17) 107.2783 calculate D2E/DX2 analytically ! ! A10 A(9,2,14) 110.4246 calculate D2E/DX2 analytically ! ! A11 A(9,2,17) 108.9411 calculate D2E/DX2 analytically ! ! A12 A(14,2,17) 112.222 calculate D2E/DX2 analytically ! ! A13 A(4,3,11) 106.0182 calculate D2E/DX2 analytically ! ! A14 A(4,3,13) 111.7074 calculate D2E/DX2 analytically ! ! A15 A(4,3,15) 107.27 calculate D2E/DX2 analytically ! ! A16 A(11,3,13) 110.4219 calculate D2E/DX2 analytically ! ! A17 A(11,3,15) 108.948 calculate D2E/DX2 analytically ! ! A18 A(13,3,15) 112.2216 calculate D2E/DX2 analytically ! ! A19 A(1,4,3) 109.8981 calculate D2E/DX2 analytically ! ! A20 A(1,4,7) 110.8283 calculate D2E/DX2 analytically ! ! A21 A(1,4,8) 110.2654 calculate D2E/DX2 analytically ! ! A22 A(3,4,7) 110.3561 calculate D2E/DX2 analytically ! ! A23 A(3,4,8) 109.233 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 106.1895 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 112.0489 calculate D2E/DX2 analytically ! ! A26 A(2,9,11) 109.6795 calculate D2E/DX2 analytically ! ! A27 A(2,9,20) 111.6732 calculate D2E/DX2 analytically ! ! A28 A(10,9,11) 114.2641 calculate D2E/DX2 analytically ! ! A29 A(10,9,20) 103.8914 calculate D2E/DX2 analytically ! ! A30 A(11,9,20) 104.9514 calculate D2E/DX2 analytically ! ! A31 A(3,11,9) 109.6756 calculate D2E/DX2 analytically ! ! A32 A(3,11,12) 112.0358 calculate D2E/DX2 analytically ! ! A33 A(3,11,19) 111.6852 calculate D2E/DX2 analytically ! ! A34 A(9,11,12) 114.2586 calculate D2E/DX2 analytically ! ! A35 A(9,11,19) 104.9593 calculate D2E/DX2 analytically ! ! A36 A(12,11,19) 103.8967 calculate D2E/DX2 analytically ! ! A37 A(3,15,16) 119.0188 calculate D2E/DX2 analytically ! ! A38 A(3,15,17) 114.6544 calculate D2E/DX2 analytically ! ! A39 A(16,15,17) 126.3268 calculate D2E/DX2 analytically ! ! A40 A(2,17,15) 114.6544 calculate D2E/DX2 analytically ! ! A41 A(2,17,18) 119.0184 calculate D2E/DX2 analytically ! ! A42 A(15,17,18) 126.3272 calculate D2E/DX2 analytically ! ! A43 A(11,19,21) 108.8707 calculate D2E/DX2 analytically ! ! A44 A(9,20,21) 108.8755 calculate D2E/DX2 analytically ! ! A45 A(19,21,20) 106.2713 calculate D2E/DX2 analytically ! ! A46 A(19,21,22) 109.7336 calculate D2E/DX2 analytically ! ! A47 A(19,21,23) 107.2861 calculate D2E/DX2 analytically ! ! A48 A(20,21,22) 109.752 calculate D2E/DX2 analytically ! ! A49 A(20,21,23) 107.3029 calculate D2E/DX2 analytically ! ! A50 A(22,21,23) 116.0266 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,9) -61.5573 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 178.1095 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,17) 54.734 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,9) 60.9597 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) -59.3735 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,17) 177.251 calculate D2E/DX2 analytically ! ! D7 D(6,1,2,9) 177.3444 calculate D2E/DX2 analytically ! ! D8 D(6,1,2,14) 57.0112 calculate D2E/DX2 analytically ! ! D9 D(6,1,2,17) -66.3643 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,3) 0.0215 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,7) 122.264 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,8) -120.4483 calculate D2E/DX2 analytically ! ! D13 D(5,1,4,3) -122.2147 calculate D2E/DX2 analytically ! ! D14 D(5,1,4,7) 0.0278 calculate D2E/DX2 analytically ! ! D15 D(5,1,4,8) 117.3155 calculate D2E/DX2 analytically ! ! D16 D(6,1,4,3) 120.5005 calculate D2E/DX2 analytically ! ! D17 D(6,1,4,7) -117.257 calculate D2E/DX2 analytically ! ! D18 D(6,1,4,8) 0.0307 calculate D2E/DX2 analytically ! ! D19 D(1,2,9,10) -66.6151 calculate D2E/DX2 analytically ! ! D20 D(1,2,9,11) 61.3896 calculate D2E/DX2 analytically ! ! D21 D(1,2,9,20) 177.3009 calculate D2E/DX2 analytically ! ! D22 D(14,2,9,10) 54.5483 calculate D2E/DX2 analytically ! ! D23 D(14,2,9,11) -177.447 calculate D2E/DX2 analytically ! ! D24 D(14,2,9,20) -61.5357 calculate D2E/DX2 analytically ! ! D25 D(17,2,9,10) 178.2222 calculate D2E/DX2 analytically ! ! D26 D(17,2,9,11) -53.773 calculate D2E/DX2 analytically ! ! D27 D(17,2,9,20) 62.1382 calculate D2E/DX2 analytically ! ! D28 D(1,2,17,15) -57.6604 calculate D2E/DX2 analytically ! ! D29 D(1,2,17,18) 122.336 calculate D2E/DX2 analytically ! ! D30 D(9,2,17,15) 56.6824 calculate D2E/DX2 analytically ! ! D31 D(9,2,17,18) -123.3212 calculate D2E/DX2 analytically ! ! D32 D(14,2,17,15) 179.2815 calculate D2E/DX2 analytically ! ! D33 D(14,2,17,18) -0.7221 calculate D2E/DX2 analytically ! ! D34 D(11,3,4,1) 61.532 calculate D2E/DX2 analytically ! ! D35 D(11,3,4,7) -60.9903 calculate D2E/DX2 analytically ! ! D36 D(11,3,4,8) -177.3759 calculate D2E/DX2 analytically ! ! D37 D(13,3,4,1) -178.1351 calculate D2E/DX2 analytically ! ! D38 D(13,3,4,7) 59.3426 calculate D2E/DX2 analytically ! ! D39 D(13,3,4,8) -57.043 calculate D2E/DX2 analytically ! ! D40 D(15,3,4,1) -54.7653 calculate D2E/DX2 analytically ! ! D41 D(15,3,4,7) -177.2876 calculate D2E/DX2 analytically ! ! D42 D(15,3,4,8) 66.3268 calculate D2E/DX2 analytically ! ! D43 D(4,3,11,9) -61.4065 calculate D2E/DX2 analytically ! ! D44 D(4,3,11,12) 66.5779 calculate D2E/DX2 analytically ! ! D45 D(4,3,11,19) -177.3321 calculate D2E/DX2 analytically ! ! D46 D(13,3,11,9) 177.4283 calculate D2E/DX2 analytically ! ! D47 D(13,3,11,12) -54.5873 calculate D2E/DX2 analytically ! ! D48 D(13,3,11,19) 61.5026 calculate D2E/DX2 analytically ! ! D49 D(15,3,11,9) 53.752 calculate D2E/DX2 analytically ! ! D50 D(15,3,11,12) -178.2636 calculate D2E/DX2 analytically ! ! D51 D(15,3,11,19) -62.1736 calculate D2E/DX2 analytically ! ! D52 D(4,3,15,16) -122.3439 calculate D2E/DX2 analytically ! ! D53 D(4,3,15,17) 57.6621 calculate D2E/DX2 analytically ! ! D54 D(11,3,15,16) 123.3094 calculate D2E/DX2 analytically ! ! D55 D(11,3,15,17) -56.6846 calculate D2E/DX2 analytically ! ! D56 D(13,3,15,16) 0.7092 calculate D2E/DX2 analytically ! ! D57 D(13,3,15,17) -179.2849 calculate D2E/DX2 analytically ! ! D58 D(2,9,11,3) 0.0151 calculate D2E/DX2 analytically ! ! D59 D(2,9,11,12) -126.7245 calculate D2E/DX2 analytically ! ! D60 D(2,9,11,19) 120.1291 calculate D2E/DX2 analytically ! ! D61 D(10,9,11,3) 126.7799 calculate D2E/DX2 analytically ! ! D62 D(10,9,11,12) 0.0403 calculate D2E/DX2 analytically ! ! D63 D(10,9,11,19) -113.1061 calculate D2E/DX2 analytically ! ! D64 D(20,9,11,3) -120.0822 calculate D2E/DX2 analytically ! ! D65 D(20,9,11,12) 113.1782 calculate D2E/DX2 analytically ! ! D66 D(20,9,11,19) 0.0318 calculate D2E/DX2 analytically ! ! D67 D(2,9,20,21) -103.911 calculate D2E/DX2 analytically ! ! D68 D(10,9,20,21) 135.1309 calculate D2E/DX2 analytically ! ! D69 D(11,9,20,21) 14.8526 calculate D2E/DX2 analytically ! ! D70 D(3,11,19,21) 103.8654 calculate D2E/DX2 analytically ! ! D71 D(9,11,19,21) -14.9046 calculate D2E/DX2 analytically ! ! D72 D(12,11,19,21) -135.1827 calculate D2E/DX2 analytically ! ! D73 D(3,15,17,2) 0.0038 calculate D2E/DX2 analytically ! ! D74 D(3,15,17,18) -179.9923 calculate D2E/DX2 analytically ! ! D75 D(16,15,17,2) -179.9897 calculate D2E/DX2 analytically ! ! D76 D(16,15,17,18) 0.0142 calculate D2E/DX2 analytically ! ! D77 D(11,19,21,20) 24.4363 calculate D2E/DX2 analytically ! ! D78 D(11,19,21,22) -94.1652 calculate D2E/DX2 analytically ! ! D79 D(11,19,21,23) 138.9758 calculate D2E/DX2 analytically ! ! D80 D(9,20,21,19) -24.4148 calculate D2E/DX2 analytically ! ! D81 D(9,20,21,22) 94.1746 calculate D2E/DX2 analytically ! ! D82 D(9,20,21,23) -138.9429 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377825 -0.406095 0.034537 2 6 0 1.174282 -0.390413 -0.049665 3 6 0 0.262177 2.049404 -0.041267 4 6 0 -0.919395 1.042542 0.039850 5 1 0 -0.801727 -0.980034 -0.806240 6 1 0 -0.687069 -0.933500 0.954308 7 1 0 -1.618240 1.202947 -0.797911 8 1 0 -1.496101 1.231961 0.962515 9 6 0 1.523459 0.303183 -1.394940 10 1 0 1.205249 -0.298160 -2.266992 11 6 0 0.977468 1.763087 -1.390024 12 1 0 0.340245 2.012883 -2.258915 13 1 0 -0.090462 3.098289 -0.006040 14 1 0 1.596248 -1.413594 -0.021564 15 6 0 1.208293 1.724799 1.095684 16 1 0 1.442279 2.491683 1.816551 17 6 0 1.677966 0.468351 1.091387 18 1 0 2.359066 0.038612 1.808278 19 8 0 2.143148 2.597602 -1.563491 20 8 0 2.950501 0.439663 -1.570014 21 6 0 3.321957 1.807863 -1.318294 22 1 0 3.633363 1.921420 -0.270426 23 1 0 4.066260 2.088818 -2.075345 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554469 0.000000 3 C 2.538665 2.604748 0.000000 4 C 1.546569 2.538672 1.554497 0.000000 5 H 1.102726 2.196513 3.300691 2.195570 0.000000 6 H 1.104431 2.183469 3.284806 2.189738 1.764891 7 H 2.195590 3.301038 2.196581 1.102705 2.330701 8 H 2.189729 3.284441 2.183422 1.104437 2.916088 9 C 2.482209 1.553308 2.544121 2.927936 2.720239 10 H 2.795497 2.219461 3.369613 3.410735 2.574237 11 C 2.927719 2.544181 1.553308 2.482300 3.321302 12 H 3.409839 3.369308 2.219323 2.795099 3.517373 13 H 3.516381 3.711135 1.107139 2.217055 4.216507 14 H 2.217017 1.107133 3.711130 3.516367 2.560073 15 C 2.860509 2.405640 1.514319 2.471298 3.869575 16 H 3.858169 3.443989 2.244936 3.291531 4.895652 17 C 2.471409 1.514322 2.405637 2.860368 3.442046 18 H 3.291579 2.244934 3.443986 3.857916 4.226577 19 O 4.234524 3.486919 2.481077 3.790526 4.695231 20 O 3.790468 2.481016 3.486462 4.234527 4.083883 21 C 4.518866 3.324808 3.324365 4.518777 5.003932 22 H 4.647575 3.382364 3.381389 4.647182 5.326870 23 H 5.515984 4.314336 4.313939 5.515931 5.892857 6 7 8 9 10 6 H 0.000000 7 H 2.915777 0.000000 8 H 2.311671 1.764897 0.000000 9 C 3.454676 3.322092 3.941823 0.000000 10 H 3.789630 3.519035 4.479763 1.106050 0.000000 11 C 3.941847 2.720672 3.454719 1.558669 2.251599 12 H 4.478990 2.574139 3.789409 2.251560 2.467634 13 H 4.187306 2.559978 2.529250 3.513745 4.280962 14 H 2.529102 4.216863 4.186884 2.199723 2.537522 15 C 3.267865 3.441994 2.752158 2.885053 3.924279 16 H 4.124253 4.226468 3.309132 3.887132 4.951235 17 C 2.752702 3.869632 3.267172 2.496593 3.477026 18 H 3.309563 4.895596 4.123313 3.320970 4.248827 19 O 5.178622 4.084020 4.635712 2.382600 3.124101 20 O 4.635698 4.695971 5.178196 1.444205 2.018928 21 C 5.362097 5.004226 5.361665 2.346174 3.133021 22 H 5.321341 5.326704 5.320423 2.887026 3.848188 23 H 6.395884 5.893228 6.395519 3.180767 3.730922 11 12 13 14 15 11 C 0.000000 12 H 1.106085 0.000000 13 H 2.199693 2.537530 0.000000 14 H 3.513811 4.280658 4.816879 0.000000 15 C 2.496696 3.477044 2.187930 3.353843 0.000000 16 H 3.320998 4.248901 2.457459 4.318977 1.078197 17 C 2.885210 3.924233 3.353842 2.187934 1.341370 18 H 3.887384 4.951307 4.318977 2.457461 2.162243 19 O 1.444063 2.018904 2.768638 4.332012 2.950754 20 O 2.382584 3.124587 4.331485 2.768801 3.434066 21 C 2.346014 3.133275 3.877089 3.877804 3.209637 22 H 2.886580 3.847997 3.914306 3.915876 2.790319 23 H 3.180629 3.731307 4.751777 4.752458 4.284379 16 17 18 19 20 16 H 0.000000 17 C 2.162240 0.000000 18 H 2.618802 1.078195 0.000000 19 O 3.453567 3.434892 4.238381 0.000000 20 O 4.237256 2.950122 3.453041 2.304031 0.000000 21 C 3.718610 3.209917 3.719256 1.439931 1.439900 22 H 3.079209 2.790972 3.080553 2.085661 2.085864 23 H 4.711097 4.284629 4.711727 2.054072 2.054261 21 22 23 21 C 0.000000 22 H 1.099044 0.000000 23 H 1.098201 1.863640 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.040230 -0.772879 -0.537131 2 6 0 -0.724214 -1.302400 0.098544 3 6 0 -0.723763 1.302348 0.099398 4 6 0 -2.040127 0.773690 -0.536343 5 1 0 -2.155955 -1.164393 -1.561498 6 1 0 -2.901905 -1.155674 0.037978 7 1 0 -2.156293 1.166308 -1.560215 8 1 0 -2.901454 1.155996 0.039625 9 6 0 0.427733 -0.779235 -0.802612 10 1 0 0.405248 -1.233552 -1.810796 11 6 0 0.427878 0.779434 -0.802295 12 1 0 0.404767 1.234083 -1.810355 13 1 0 -0.706595 2.408398 0.145385 14 1 0 -0.707450 -2.408480 0.143804 15 6 0 -0.600910 0.670191 1.469962 16 1 0 -0.523056 1.308608 2.335335 17 6 0 -0.601189 -0.671179 1.469528 18 1 0 -0.523816 -1.310193 2.334502 19 8 0 1.722986 1.151967 -0.283421 20 8 0 1.722659 -1.152064 -0.283099 21 6 0 2.325734 -0.000066 0.335378 22 1 0 2.107198 0.000318 1.412476 23 1 0 3.388680 -0.000069 0.059347 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0269611 1.1689020 1.0615160 Standard basis: VSTO-6G (5D, 7F) There are 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 388.0166737616 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.114057322255 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 0.9970 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=1.90D-01 Max=2.32D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=2.86D-02 Max=1.27D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=4.57D-03 Max=4.57D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=6.37D-04 Max=4.17D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=9.84D-05 Max=6.76D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=1.52D-05 Max=8.39D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=2.41D-06 Max=1.33D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 34 RMS=3.29D-07 Max=1.83D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 2 RMS=3.89D-08 Max=2.51D-07 NDo= 72 LinEq1: Iter= 9 NonCon= 0 RMS=5.19D-09 Max=4.65D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 66.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16104 -1.10573 -1.04409 -0.96524 -0.96062 Alpha occ. eigenvalues -- -0.95220 -0.85738 -0.80247 -0.77612 -0.76452 Alpha occ. eigenvalues -- -0.66413 -0.63923 -0.63774 -0.61713 -0.58690 Alpha occ. eigenvalues -- -0.55833 -0.53874 -0.51920 -0.51501 -0.50930 Alpha occ. eigenvalues -- -0.48822 -0.48548 -0.47209 -0.46959 -0.44221 Alpha occ. eigenvalues -- -0.41847 -0.41594 -0.38069 -0.37895 -0.35035 Alpha virt. eigenvalues -- 0.03700 0.06159 0.08177 0.11365 0.12286 Alpha virt. eigenvalues -- 0.12601 0.13296 0.13584 0.14172 0.14834 Alpha virt. eigenvalues -- 0.15501 0.16499 0.17154 0.19037 0.19121 Alpha virt. eigenvalues -- 0.19570 0.20030 0.20333 0.20881 0.20982 Alpha virt. eigenvalues -- 0.21280 0.22444 0.22495 0.22703 0.22743 Alpha virt. eigenvalues -- 0.23012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.271163 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.122496 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.122520 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.271146 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867845 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858614 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.867848 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.858611 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.899110 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862668 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 3.899151 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862651 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.858968 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.858969 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 4.159168 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.854594 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.159076 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854595 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.483811 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.483857 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.773265 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.884066 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.865809 Mulliken charges: 1 1 C -0.271163 2 C -0.122496 3 C -0.122520 4 C -0.271146 5 H 0.132155 6 H 0.141386 7 H 0.132152 8 H 0.141389 9 C 0.100890 10 H 0.137332 11 C 0.100849 12 H 0.137349 13 H 0.141032 14 H 0.141031 15 C -0.159168 16 H 0.145406 17 C -0.159076 18 H 0.145405 19 O -0.483811 20 O -0.483857 21 C 0.226735 22 H 0.115934 23 H 0.134191 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.002378 2 C 0.018535 3 C 0.018511 4 C 0.002395 9 C 0.238222 11 C 0.238199 15 C -0.013762 17 C -0.013671 19 O -0.483811 20 O -0.483857 21 C 0.476861 APT charges: 1 1 C -0.278414 2 C -0.121290 3 C -0.121330 4 C -0.278387 5 H 0.128529 6 H 0.137296 7 H 0.128531 8 H 0.137288 9 C 0.267624 10 H 0.093276 11 C 0.267637 12 H 0.093308 13 H 0.125638 14 H 0.125643 15 C -0.180194 16 H 0.162878 17 C -0.180089 18 H 0.162877 19 O -0.648343 20 O -0.648371 21 C 0.472376 22 H 0.044629 23 H 0.108862 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.012589 2 C 0.004353 3 C 0.004308 4 C -0.012569 9 C 0.360900 11 C 0.360946 15 C -0.017316 17 C -0.017213 19 O -0.648343 20 O -0.648371 21 C 0.625867 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2776 Y= 0.0005 Z= -0.0404 Tot= 2.2780 N-N= 3.880166737616D+02 E-N=-6.996311912509D+02 KE=-3.767604874562D+01 Exact polarizability: 67.209 0.004 75.389 4.155 0.003 58.123 Approx polarizability: 46.589 0.004 61.816 5.054 0.003 43.060 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.8318 -1.8922 -0.8326 -0.0031 0.0380 0.6905 Low frequencies --- 101.3616 184.8854 224.0565 Diagonal vibrational polarizability: 11.8205660 6.1739109 12.4111693 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 101.3616 184.8854 224.0565 Red. masses -- 4.5743 2.5958 1.8995 Frc consts -- 0.0277 0.0523 0.0562 IR Inten -- 0.3352 7.2166 0.0619 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.08 0.11 -0.02 0.00 0.06 -0.08 0.01 0.14 2 6 0.07 0.03 0.07 0.02 0.00 -0.04 -0.01 -0.02 -0.03 3 6 -0.07 0.03 -0.07 0.02 0.00 -0.04 0.01 -0.02 0.03 4 6 0.00 -0.08 -0.11 -0.02 0.00 0.06 0.08 0.01 -0.14 5 1 -0.09 -0.22 0.17 -0.09 0.00 0.06 -0.35 -0.17 0.24 6 1 0.06 0.00 0.24 0.02 0.00 0.12 0.01 0.21 0.41 7 1 0.09 -0.22 -0.17 -0.09 0.00 0.06 0.35 -0.17 -0.24 8 1 -0.06 0.00 -0.24 0.02 0.00 0.12 -0.01 0.21 -0.41 9 6 -0.03 0.05 -0.05 0.00 0.00 -0.07 -0.01 0.04 -0.01 10 1 -0.18 0.11 -0.07 0.02 -0.02 -0.06 0.01 0.06 -0.02 11 6 0.03 0.05 0.05 0.00 0.00 -0.07 0.01 0.04 0.01 12 1 0.18 0.11 0.07 0.02 0.02 -0.06 -0.01 0.06 0.02 13 1 -0.14 0.04 -0.13 0.02 0.00 -0.04 -0.01 -0.02 0.10 14 1 0.14 0.04 0.13 0.02 0.00 -0.04 0.01 -0.02 -0.10 15 6 -0.06 0.12 -0.03 0.11 0.00 -0.04 -0.02 -0.08 0.01 16 1 -0.11 0.17 -0.06 0.17 0.00 -0.05 -0.05 -0.10 0.03 17 6 0.06 0.12 0.03 0.11 0.00 -0.04 0.02 -0.08 -0.01 18 1 0.11 0.17 0.06 0.17 0.00 -0.05 0.05 -0.10 -0.03 19 8 -0.03 -0.02 0.27 0.00 -0.02 -0.03 0.04 0.02 -0.04 20 8 0.03 -0.03 -0.27 0.00 0.02 -0.03 -0.04 0.02 0.04 21 6 0.00 -0.16 0.00 -0.21 0.00 0.22 0.00 0.03 0.00 22 1 0.00 -0.40 0.00 -0.58 0.00 0.14 0.00 0.08 0.00 23 1 0.00 -0.07 0.00 -0.11 0.00 0.60 0.00 -0.01 0.00 4 5 6 A A A Frequencies -- 238.8708 317.5356 352.4864 Red. masses -- 4.0545 4.6103 2.7529 Frc consts -- 0.1363 0.2739 0.2015 IR Inten -- 13.6972 0.7910 1.9278 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.02 -0.04 0.15 0.04 -0.09 0.00 0.14 2 6 0.03 0.00 0.10 -0.07 -0.04 0.03 0.03 0.00 -0.09 3 6 0.03 0.00 0.10 0.07 -0.04 -0.03 0.03 0.00 -0.09 4 6 0.07 0.00 -0.02 0.04 0.15 -0.04 -0.09 0.00 0.14 5 1 0.17 0.00 -0.03 -0.12 0.12 0.07 -0.33 -0.01 0.18 6 1 0.02 0.00 -0.11 -0.05 0.26 0.11 0.04 0.01 0.36 7 1 0.17 0.00 -0.03 0.12 0.12 -0.07 -0.33 0.01 0.18 8 1 0.02 0.00 -0.11 0.05 0.26 -0.10 0.04 -0.01 0.36 9 6 0.00 0.00 0.05 0.05 -0.19 0.06 0.08 0.01 -0.03 10 1 -0.13 0.01 0.04 0.03 -0.31 0.11 0.12 0.00 -0.03 11 6 0.00 0.00 0.05 -0.05 -0.19 -0.06 0.08 -0.01 -0.03 12 1 -0.13 -0.01 0.04 -0.03 -0.31 -0.11 0.12 0.00 -0.03 13 1 0.04 0.00 0.11 0.26 -0.04 -0.02 0.06 0.00 -0.13 14 1 0.04 0.00 0.11 -0.26 -0.04 0.02 0.06 0.00 -0.13 15 6 -0.17 0.00 0.11 0.05 -0.06 -0.03 -0.13 0.00 -0.07 16 1 -0.36 0.00 0.13 0.12 -0.04 -0.04 -0.33 0.00 -0.06 17 6 -0.17 0.00 0.11 -0.05 -0.06 0.03 -0.13 0.00 -0.07 18 1 -0.36 0.00 0.13 -0.12 -0.04 0.04 -0.33 0.00 -0.06 19 8 0.11 -0.03 -0.21 -0.20 0.05 0.12 0.08 0.00 0.01 20 8 0.11 0.03 -0.21 0.20 0.05 -0.12 0.08 0.00 0.01 21 6 -0.07 0.00 0.04 0.00 0.11 0.00 0.08 0.00 0.02 22 1 -0.43 0.00 -0.04 0.00 -0.02 0.00 0.07 0.00 0.02 23 1 0.02 0.00 0.38 0.00 0.31 0.00 0.09 0.00 0.03 7 8 9 A A A Frequencies -- 375.9220 457.2828 527.6897 Red. masses -- 3.3035 4.1013 3.5182 Frc consts -- 0.2751 0.5053 0.5772 IR Inten -- 0.3355 3.0883 0.1489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.11 -0.01 0.18 -0.01 0.07 0.00 -0.03 0.00 2 6 -0.08 -0.03 0.04 0.17 -0.02 0.01 0.08 0.06 -0.13 3 6 0.08 -0.03 -0.04 0.17 0.02 0.01 -0.08 0.06 0.13 4 6 0.06 -0.11 0.01 0.18 0.01 0.07 0.00 -0.03 0.00 5 1 -0.05 -0.11 -0.01 0.12 0.00 0.07 -0.21 -0.08 0.05 6 1 -0.10 -0.08 -0.04 0.19 0.01 0.10 0.12 -0.03 0.20 7 1 0.05 -0.11 0.01 0.12 0.00 0.07 0.21 -0.08 -0.05 8 1 0.10 -0.08 0.04 0.19 -0.01 0.10 -0.12 -0.03 -0.20 9 6 -0.07 0.06 0.04 -0.01 0.00 -0.15 0.11 -0.02 -0.07 10 1 -0.13 0.04 0.04 -0.01 -0.03 -0.13 0.23 0.04 -0.10 11 6 0.07 0.06 -0.04 -0.01 0.00 -0.15 -0.11 -0.02 0.07 12 1 0.13 0.04 -0.04 -0.01 0.03 -0.13 -0.23 0.04 0.10 13 1 -0.03 -0.03 -0.03 0.27 0.02 0.03 -0.13 0.06 0.05 14 1 0.03 -0.03 0.03 0.27 -0.02 0.03 0.13 0.06 -0.05 15 6 0.23 -0.02 -0.04 -0.07 0.00 0.03 0.13 0.12 0.10 16 1 0.58 0.00 -0.09 -0.43 0.00 0.06 0.41 0.02 0.14 17 6 -0.23 -0.02 0.04 -0.07 0.00 0.03 -0.13 0.12 -0.10 18 1 -0.58 0.00 0.09 -0.43 0.00 0.06 -0.41 0.02 -0.14 19 8 0.05 0.08 0.05 -0.15 0.04 0.06 -0.10 -0.09 -0.04 20 8 -0.05 0.08 -0.05 -0.15 -0.04 0.06 0.10 -0.09 0.04 21 6 0.00 0.03 0.00 -0.12 0.00 -0.06 0.00 -0.02 0.00 22 1 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.02 0.00 23 1 0.00 -0.03 0.00 -0.15 0.00 -0.18 0.00 0.13 0.00 10 11 12 A A A Frequencies -- 589.2023 621.6354 689.9499 Red. masses -- 4.2540 6.6804 6.7940 Frc consts -- 0.8701 1.5210 1.9055 IR Inten -- 0.1711 2.2278 0.1018 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.13 0.08 -0.13 0.04 -0.07 -0.03 0.01 -0.01 2 6 0.15 0.01 0.09 0.01 0.36 0.00 -0.01 0.03 -0.01 3 6 -0.15 0.02 -0.09 0.01 -0.36 0.00 -0.01 -0.03 -0.01 4 6 -0.17 0.13 -0.08 -0.13 -0.04 -0.07 -0.03 -0.01 -0.01 5 1 0.24 0.06 0.10 -0.02 -0.06 -0.05 -0.09 -0.03 0.01 6 1 0.21 0.06 0.11 -0.08 -0.09 -0.08 0.01 0.02 0.06 7 1 -0.24 0.06 -0.10 -0.02 0.06 -0.05 -0.09 0.03 0.01 8 1 -0.21 0.06 -0.11 -0.08 0.09 -0.08 0.01 -0.02 0.06 9 6 0.05 0.09 0.04 0.09 0.05 -0.19 0.13 -0.07 0.10 10 1 0.00 0.11 0.03 0.09 -0.19 -0.07 -0.06 0.16 0.00 11 6 -0.05 0.09 -0.04 0.09 -0.05 -0.19 0.13 0.07 0.10 12 1 0.00 0.11 -0.03 0.09 0.19 -0.07 -0.06 -0.16 0.00 13 1 -0.17 0.01 0.08 0.04 -0.34 -0.01 -0.08 -0.02 -0.02 14 1 0.17 0.01 -0.08 0.04 0.34 -0.01 -0.08 0.02 -0.02 15 6 0.08 -0.14 -0.14 0.02 -0.01 0.24 0.00 0.00 0.00 16 1 0.36 -0.06 -0.21 -0.05 0.19 0.08 0.08 0.01 -0.02 17 6 -0.08 -0.14 0.14 0.02 0.01 0.24 0.00 0.00 0.00 18 1 -0.36 -0.06 0.21 -0.05 -0.19 0.08 0.08 -0.01 -0.02 19 8 -0.01 -0.06 -0.03 0.01 0.01 0.02 0.05 0.36 0.01 20 8 0.01 -0.06 0.03 0.01 -0.01 0.02 0.05 -0.36 0.02 21 6 0.00 -0.07 0.00 0.02 0.00 0.01 -0.22 0.00 -0.20 22 1 0.00 -0.04 0.00 0.02 0.00 0.01 -0.59 0.00 -0.26 23 1 0.00 -0.01 0.00 0.02 0.00 0.01 -0.17 0.00 0.11 13 14 15 A A A Frequencies -- 753.8040 787.0100 834.8445 Red. masses -- 5.4729 1.2791 1.4773 Frc consts -- 1.8323 0.4668 0.6066 IR Inten -- 0.6038 21.4447 55.5205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.08 -0.04 -0.05 0.00 0.08 0.03 -0.01 0.04 2 6 -0.09 0.12 0.02 -0.01 -0.02 0.01 -0.02 -0.01 0.01 3 6 0.09 0.12 -0.02 -0.01 0.02 0.01 -0.02 0.01 0.01 4 6 0.14 -0.08 0.04 -0.05 0.00 0.08 0.03 0.01 0.04 5 1 -0.08 -0.07 -0.05 0.36 0.29 -0.11 0.08 0.09 0.00 6 1 -0.21 -0.04 -0.14 -0.17 -0.29 -0.35 0.00 -0.04 -0.04 7 1 0.08 -0.06 0.05 0.36 -0.29 -0.11 0.08 -0.09 0.00 8 1 0.21 -0.04 0.14 -0.17 0.29 -0.35 0.00 0.04 -0.04 9 6 0.05 0.20 0.19 0.01 -0.01 -0.03 0.02 0.00 -0.06 10 1 0.04 0.16 0.21 0.04 -0.03 -0.02 0.03 -0.07 -0.02 11 6 -0.05 0.20 -0.19 0.01 0.01 -0.03 0.02 0.00 -0.06 12 1 -0.04 0.16 -0.21 0.04 0.03 -0.02 0.03 0.07 -0.02 13 1 -0.04 0.11 0.15 0.00 0.02 -0.01 0.06 0.01 0.01 14 1 0.04 0.11 -0.15 0.00 -0.02 -0.01 0.06 -0.01 0.01 15 6 -0.02 -0.06 -0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 16 1 -0.27 -0.07 -0.02 -0.16 -0.03 0.01 0.67 -0.01 -0.06 17 6 0.02 -0.06 0.06 0.02 0.00 -0.03 -0.12 0.00 0.01 18 1 0.27 -0.07 0.02 -0.16 0.03 0.01 0.67 0.01 -0.06 19 8 -0.17 -0.12 -0.03 0.01 0.01 0.01 0.01 0.00 0.01 20 8 0.17 -0.12 0.03 0.01 -0.01 0.01 0.01 0.00 0.01 21 6 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.04 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.32 0.00 0.01 0.00 0.01 0.01 0.00 0.02 16 17 18 A A A Frequencies -- 893.5401 912.3548 924.6683 Red. masses -- 2.9523 2.4798 3.2027 Frc consts -- 1.3888 1.2162 1.6134 IR Inten -- 31.1165 17.4012 12.7519 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.02 0.01 0.00 0.03 0.00 -0.06 -0.03 2 6 0.03 -0.03 -0.03 0.07 0.10 -0.07 0.01 0.26 -0.02 3 6 -0.03 -0.03 0.03 0.07 -0.10 -0.07 -0.01 0.26 0.02 4 6 -0.09 0.01 0.02 0.01 -0.01 0.03 0.00 -0.06 0.03 5 1 -0.13 -0.01 0.02 0.08 0.15 -0.05 -0.08 -0.16 0.02 6 1 0.25 -0.04 0.22 0.08 -0.21 -0.03 0.12 -0.18 0.08 7 1 0.13 -0.01 -0.02 0.08 -0.15 -0.05 0.08 -0.16 -0.02 8 1 -0.25 -0.04 -0.22 0.08 0.21 -0.03 -0.12 -0.18 -0.08 9 6 -0.03 0.03 0.21 -0.01 0.13 0.15 0.01 -0.10 -0.02 10 1 -0.06 -0.24 0.29 -0.11 0.39 0.00 0.01 -0.41 0.11 11 6 0.03 0.03 -0.21 -0.01 -0.13 0.15 -0.01 -0.10 0.02 12 1 0.06 -0.24 -0.29 -0.11 -0.39 0.00 -0.01 -0.41 -0.11 13 1 0.00 -0.05 0.04 0.27 -0.09 -0.25 0.04 0.22 0.03 14 1 0.00 -0.05 -0.04 0.27 0.09 -0.25 -0.04 0.22 -0.03 15 6 0.02 0.03 0.13 -0.02 0.00 -0.03 -0.01 -0.09 -0.08 16 1 -0.07 -0.12 0.24 0.13 0.09 -0.12 0.01 -0.21 0.03 17 6 -0.02 0.03 -0.13 -0.02 0.00 -0.03 0.01 -0.09 0.08 18 1 0.07 -0.12 -0.24 0.13 -0.10 -0.12 -0.01 -0.21 -0.03 19 8 0.02 0.05 0.02 -0.06 -0.02 -0.03 0.04 0.04 0.02 20 8 -0.02 0.05 -0.02 -0.06 0.02 -0.03 -0.04 0.04 -0.02 21 6 0.00 -0.11 0.00 -0.02 0.00 0.01 0.00 -0.01 0.00 22 1 0.00 0.03 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 23 1 0.00 -0.32 0.00 -0.05 0.00 -0.07 0.00 -0.28 0.00 19 20 21 A A A Frequencies -- 954.6660 965.6633 966.1992 Red. masses -- 1.5860 2.2646 1.8357 Frc consts -- 0.8516 1.2442 1.0097 IR Inten -- 5.6229 0.9949 0.4332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.07 0.11 0.14 0.06 0.04 0.00 0.12 2 6 0.00 0.02 0.01 -0.06 0.08 -0.04 -0.03 0.04 0.02 3 6 0.00 0.02 -0.01 -0.06 -0.08 -0.04 0.03 0.04 -0.02 4 6 0.03 0.00 -0.07 0.11 -0.14 0.06 -0.03 0.00 -0.12 5 1 0.26 -0.03 0.02 0.07 0.18 0.02 0.41 -0.11 0.08 6 1 -0.16 -0.01 -0.17 0.08 0.11 0.04 -0.11 -0.04 -0.16 7 1 -0.26 -0.03 -0.02 0.08 -0.18 0.02 -0.41 -0.11 -0.08 8 1 0.16 -0.01 0.17 0.08 -0.11 0.04 0.11 -0.04 0.16 9 6 0.00 0.00 0.02 0.03 -0.06 0.03 -0.01 -0.01 -0.01 10 1 0.02 -0.06 0.05 0.05 -0.11 0.05 -0.09 -0.01 0.00 11 6 0.00 0.00 -0.02 0.03 0.06 0.03 0.01 -0.01 0.01 12 1 -0.02 -0.06 -0.05 0.05 0.11 0.05 0.09 -0.01 0.00 13 1 0.02 0.01 0.01 -0.54 -0.06 -0.13 0.01 0.03 0.00 14 1 -0.02 0.01 -0.01 -0.54 0.06 -0.13 -0.02 0.03 0.00 15 6 -0.12 0.00 0.07 -0.01 0.00 -0.02 0.10 -0.01 0.08 16 1 0.57 -0.10 0.07 -0.06 0.09 -0.09 -0.33 -0.19 0.24 17 6 0.12 0.00 -0.07 0.00 0.00 -0.02 -0.10 -0.01 -0.08 18 1 -0.57 -0.10 -0.07 -0.07 -0.08 -0.08 0.33 -0.19 -0.24 19 8 -0.01 0.01 0.00 -0.01 -0.03 -0.02 0.01 -0.03 0.01 20 8 0.01 0.01 0.00 -0.01 0.03 -0.02 -0.01 -0.03 -0.01 21 6 0.00 -0.03 0.00 -0.05 0.00 0.02 0.00 0.07 0.00 22 1 0.00 0.03 0.00 0.14 0.00 0.04 0.00 -0.07 0.00 23 1 0.00 -0.06 0.00 -0.09 0.00 -0.22 0.00 0.19 0.00 22 23 24 A A A Frequencies -- 988.5214 1000.1640 1034.8034 Red. masses -- 1.8848 1.7093 2.0032 Frc consts -- 1.0852 1.0074 1.2638 IR Inten -- 42.0726 14.3780 3.5215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.05 0.05 0.04 0.02 0.00 0.02 -0.01 2 6 0.00 -0.03 0.00 -0.04 0.01 -0.01 -0.02 -0.11 -0.07 3 6 0.00 -0.02 0.00 -0.04 -0.01 -0.01 -0.02 0.11 -0.07 4 6 0.04 0.00 -0.05 0.05 -0.04 0.02 0.00 -0.02 -0.01 5 1 0.16 0.02 0.01 0.03 0.04 0.01 -0.16 0.23 -0.08 6 1 -0.17 0.05 -0.14 0.00 0.09 0.00 0.01 -0.03 -0.03 7 1 -0.16 0.02 -0.01 0.03 -0.04 0.01 -0.16 -0.23 -0.08 8 1 0.17 0.05 0.14 0.00 -0.09 0.00 0.01 0.03 -0.03 9 6 0.07 0.01 -0.03 -0.05 0.05 -0.02 0.00 0.02 -0.04 10 1 0.35 -0.05 -0.01 -0.04 0.02 -0.01 0.14 0.40 -0.22 11 6 -0.07 0.01 0.03 -0.05 -0.05 -0.02 0.00 -0.02 -0.04 12 1 -0.35 -0.05 0.01 -0.04 -0.02 -0.01 0.14 -0.40 -0.22 13 1 -0.04 -0.02 0.03 -0.08 -0.01 -0.10 -0.13 0.10 -0.29 14 1 0.04 -0.02 -0.03 -0.08 0.01 -0.10 -0.13 -0.10 -0.29 15 6 0.05 0.01 -0.02 0.01 0.00 0.00 0.01 0.02 0.15 16 1 -0.19 0.07 -0.04 -0.05 0.03 -0.02 0.00 0.13 0.07 17 6 -0.05 0.01 0.02 0.01 0.00 0.00 0.01 -0.02 0.15 18 1 0.19 0.07 0.04 -0.05 -0.03 -0.02 0.00 -0.13 0.07 19 8 -0.03 0.08 -0.01 -0.01 0.01 0.04 0.01 0.02 -0.01 20 8 0.03 0.08 0.01 -0.01 -0.01 0.04 0.01 -0.02 -0.01 21 6 0.00 -0.18 0.00 0.16 0.00 -0.10 0.01 0.00 0.04 22 1 0.00 0.23 0.00 -0.53 0.00 -0.18 0.10 0.00 0.04 23 1 0.00 -0.61 0.00 0.30 0.00 0.68 -0.01 0.00 -0.06 25 26 27 A A A Frequencies -- 1049.7495 1061.9113 1067.8067 Red. masses -- 2.2864 1.6477 1.3022 Frc consts -- 1.4845 1.0947 0.8748 IR Inten -- 2.2414 2.9086 4.5759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.03 -0.09 0.02 0.00 -0.04 0.01 -0.01 2 6 0.06 -0.02 -0.04 0.09 -0.01 0.00 0.05 0.01 0.01 3 6 0.06 0.02 -0.04 -0.09 -0.01 0.00 -0.05 0.01 -0.01 4 6 -0.03 0.03 -0.03 0.09 0.02 0.00 0.04 0.01 0.01 5 1 -0.16 0.20 -0.10 -0.02 0.18 -0.06 -0.04 0.10 -0.04 6 1 0.16 -0.30 0.06 -0.16 0.07 -0.10 -0.04 0.02 -0.03 7 1 -0.16 -0.20 -0.10 0.02 0.18 0.06 0.04 0.10 0.04 8 1 0.16 0.30 0.06 0.16 0.07 0.10 0.04 0.02 0.03 9 6 0.03 -0.09 0.06 0.06 -0.02 0.04 -0.05 -0.01 0.00 10 1 0.28 -0.25 0.12 0.00 -0.24 0.12 -0.25 0.03 -0.01 11 6 0.03 0.09 0.06 -0.06 -0.02 -0.04 0.05 -0.01 0.00 12 1 0.28 0.24 0.12 0.00 -0.24 -0.12 0.25 0.03 0.01 13 1 -0.03 0.02 0.04 -0.44 0.00 0.04 -0.29 0.01 -0.06 14 1 -0.03 -0.02 0.04 0.44 0.00 -0.04 0.29 0.01 0.06 15 6 0.00 0.00 0.05 0.01 0.00 0.00 0.01 -0.01 0.01 16 1 0.04 0.09 -0.02 -0.05 0.02 -0.01 -0.02 -0.06 0.05 17 6 0.00 0.00 0.05 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 18 1 0.04 -0.09 -0.02 0.05 0.02 0.01 0.02 -0.06 -0.05 19 8 -0.01 -0.10 0.03 0.06 0.00 0.01 -0.03 -0.04 0.02 20 8 -0.01 0.10 0.03 -0.07 0.00 -0.01 0.03 -0.04 -0.02 21 6 -0.08 0.00 -0.18 0.00 0.04 0.00 0.00 0.07 0.00 22 1 -0.35 0.00 -0.18 0.00 -0.45 0.00 0.00 0.68 0.00 23 1 0.00 0.00 0.12 0.00 0.19 0.00 0.00 -0.41 0.00 28 29 30 A A A Frequencies -- 1081.5198 1086.5046 1108.8319 Red. masses -- 2.9705 1.5280 1.5183 Frc consts -- 2.0472 1.0627 1.0999 IR Inten -- 14.1523 14.3437 40.5970 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 -0.02 0.02 0.02 -0.04 0.04 -0.02 2 6 0.03 0.01 0.02 -0.02 -0.02 0.02 0.07 0.01 0.03 3 6 -0.03 0.01 -0.02 -0.02 0.02 0.02 0.07 -0.01 0.03 4 6 0.00 0.02 0.01 -0.02 -0.01 0.02 -0.04 -0.04 -0.02 5 1 -0.05 0.09 -0.03 0.20 -0.29 0.11 0.00 -0.01 0.00 6 1 0.03 0.00 0.02 -0.24 0.32 -0.11 0.08 -0.14 0.04 7 1 0.04 0.08 0.03 0.20 0.29 0.11 0.00 0.01 0.00 8 1 -0.02 0.01 -0.02 -0.24 -0.32 -0.11 0.08 0.14 0.04 9 6 -0.19 0.01 -0.10 0.09 0.04 0.01 0.05 -0.05 -0.01 10 1 -0.06 -0.25 0.05 0.24 0.16 -0.06 -0.04 0.38 -0.20 11 6 0.19 0.01 0.10 0.09 -0.04 0.01 0.05 0.05 -0.01 12 1 0.06 -0.25 -0.05 0.24 -0.16 -0.06 -0.04 -0.38 -0.20 13 1 -0.29 0.01 -0.22 0.01 0.02 -0.19 -0.30 -0.02 0.30 14 1 0.29 0.01 0.23 0.01 -0.02 -0.19 -0.30 0.02 0.30 15 6 0.01 -0.01 0.01 0.00 0.01 0.00 -0.02 -0.01 -0.03 16 1 -0.02 -0.12 0.09 0.01 -0.12 0.09 0.08 -0.22 0.12 17 6 -0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.02 0.01 -0.03 18 1 0.02 -0.12 -0.09 0.01 0.12 0.09 0.08 0.22 0.12 19 8 -0.09 0.06 -0.08 -0.02 -0.06 0.01 -0.06 -0.01 -0.01 20 8 0.09 0.06 0.08 -0.02 0.06 0.01 -0.05 0.01 -0.01 21 6 0.00 -0.18 0.00 -0.07 0.00 -0.09 0.07 0.00 0.02 22 1 0.00 -0.19 0.00 -0.15 0.00 -0.08 -0.06 0.00 0.00 23 1 0.00 0.56 0.00 -0.06 0.00 -0.05 0.07 0.00 0.12 31 32 33 A A A Frequencies -- 1115.2478 1115.5786 1144.4265 Red. masses -- 1.3594 1.3119 1.1290 Frc consts -- 0.9962 0.9619 0.8712 IR Inten -- 0.6856 0.9015 0.3529 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 0.03 0.01 0.01 -0.09 -0.03 0.00 0.03 2 6 -0.05 0.03 -0.04 0.01 0.00 0.06 0.01 0.01 0.03 3 6 -0.05 -0.02 -0.04 -0.01 0.01 -0.05 -0.01 0.01 -0.03 4 6 0.04 0.08 0.04 -0.01 0.00 0.08 0.03 0.00 -0.03 5 1 0.08 -0.12 0.04 -0.01 -0.32 0.06 -0.12 0.32 -0.08 6 1 -0.07 0.09 -0.03 -0.12 0.41 0.01 0.10 -0.27 0.04 7 1 0.09 0.09 0.03 0.00 -0.33 -0.07 0.12 0.32 0.08 8 1 -0.06 -0.05 -0.03 0.12 0.41 -0.01 -0.10 -0.27 -0.04 9 6 -0.01 -0.04 0.00 0.04 0.01 -0.01 0.04 0.00 0.01 10 1 0.16 0.26 -0.13 0.03 0.08 -0.03 0.04 0.19 -0.07 11 6 -0.01 0.04 0.01 -0.04 0.01 0.01 -0.03 0.00 -0.01 12 1 0.16 -0.25 -0.12 -0.04 0.10 0.04 -0.04 0.19 0.07 13 1 0.00 -0.03 0.38 -0.04 0.02 -0.39 0.11 0.02 -0.42 14 1 0.00 0.03 0.41 0.04 0.02 0.36 -0.11 0.02 0.42 15 6 0.00 -0.01 0.01 0.00 -0.02 0.03 0.00 -0.02 0.01 16 1 -0.05 0.34 -0.26 0.02 -0.18 0.13 0.01 -0.17 0.12 17 6 0.00 0.01 0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.01 18 1 -0.05 -0.36 -0.27 -0.02 -0.15 -0.11 -0.01 -0.17 -0.12 19 8 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 20 8 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 22 1 -0.02 0.00 -0.01 0.00 -0.06 0.00 0.00 -0.10 0.00 23 1 0.01 0.00 0.02 0.00 -0.06 0.00 0.00 -0.05 0.00 34 35 36 A A A Frequencies -- 1145.2290 1155.9996 1183.9601 Red. masses -- 4.0710 1.6979 1.4838 Frc consts -- 3.1459 1.3368 1.2255 IR Inten -- 155.2139 6.0726 2.2808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 -0.01 -0.06 0.04 0.00 -0.04 0.13 -0.01 2 6 0.03 0.04 0.02 0.12 -0.02 0.00 0.05 -0.03 0.01 3 6 0.03 -0.04 0.02 0.12 0.02 0.00 0.05 0.03 0.01 4 6 0.00 -0.10 -0.01 -0.06 -0.04 0.00 -0.04 -0.13 -0.01 5 1 -0.03 0.11 -0.02 0.27 -0.35 0.10 -0.15 0.26 -0.06 6 1 0.08 -0.03 0.03 -0.04 -0.02 -0.03 -0.21 0.34 -0.11 7 1 -0.03 -0.10 -0.02 0.27 0.35 0.10 -0.15 -0.26 -0.06 8 1 0.07 0.02 0.03 -0.04 0.02 -0.03 -0.21 -0.34 -0.11 9 6 -0.18 0.08 -0.05 -0.08 -0.06 0.01 0.02 -0.02 0.01 10 1 0.15 0.36 -0.16 -0.09 -0.03 0.00 -0.08 -0.03 0.02 11 6 -0.19 -0.08 -0.05 -0.08 0.06 0.01 0.02 0.02 0.01 12 1 0.15 -0.36 -0.16 -0.09 0.03 0.00 -0.08 0.03 0.02 13 1 -0.01 -0.05 0.28 -0.19 0.04 -0.24 0.30 0.00 0.24 14 1 -0.02 0.05 0.30 -0.19 -0.04 -0.24 0.30 0.00 0.24 15 6 -0.01 -0.02 -0.04 -0.02 0.02 0.01 0.00 0.00 0.00 16 1 0.03 -0.23 0.12 0.08 0.31 -0.22 0.01 0.20 -0.15 17 6 -0.01 0.02 -0.04 -0.02 -0.02 0.01 0.00 0.00 0.00 18 1 0.03 0.23 0.12 0.08 -0.31 -0.22 0.01 -0.20 -0.15 19 8 0.18 -0.03 0.09 0.02 0.01 0.01 -0.02 0.00 0.00 20 8 0.18 0.03 0.09 0.02 -0.01 0.01 -0.02 0.00 0.00 21 6 -0.19 0.00 -0.12 0.01 0.00 0.01 0.01 0.00 0.00 22 1 0.13 0.00 -0.03 0.06 0.00 0.02 -0.03 0.00 0.00 23 1 -0.13 0.00 -0.13 0.03 0.00 0.05 0.01 0.00 0.00 37 38 39 A A A Frequencies -- 1194.8845 1214.1249 1216.3837 Red. masses -- 1.8942 1.6056 1.6122 Frc consts -- 1.5934 1.3945 1.4054 IR Inten -- 0.7874 9.8695 0.6438 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.00 0.03 0.00 0.02 0.01 0.01 0.01 0.01 2 6 -0.16 -0.01 -0.01 0.02 0.03 -0.06 -0.02 0.03 -0.05 3 6 0.16 -0.01 0.01 0.02 -0.03 -0.06 0.02 0.03 0.05 4 6 -0.08 0.00 -0.03 0.00 -0.02 0.01 -0.01 0.01 -0.01 5 1 -0.08 0.11 -0.01 0.09 -0.03 0.01 0.06 -0.06 0.02 6 1 0.08 -0.02 0.05 -0.05 0.10 -0.01 -0.01 0.03 -0.02 7 1 0.08 0.11 0.01 0.09 0.03 0.01 -0.06 -0.06 -0.02 8 1 -0.08 -0.02 -0.05 -0.05 -0.10 -0.01 0.01 0.03 0.02 9 6 0.02 0.03 -0.02 -0.08 -0.05 0.04 -0.06 -0.10 0.08 10 1 0.32 -0.17 0.06 0.57 -0.08 0.02 0.11 0.50 -0.21 11 6 -0.02 0.03 0.02 -0.08 0.05 0.04 0.06 -0.10 -0.08 12 1 -0.32 -0.17 -0.06 0.57 0.08 0.02 -0.11 0.50 0.21 13 1 -0.50 0.01 -0.18 0.16 -0.03 0.04 -0.31 0.02 0.09 14 1 0.50 0.01 0.18 0.16 0.03 0.04 0.31 0.02 -0.09 15 6 -0.03 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.01 -0.04 16 1 0.04 0.00 -0.01 0.04 -0.24 0.18 0.00 -0.06 0.03 17 6 0.03 -0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.04 18 1 -0.04 0.00 0.01 0.04 0.24 0.18 0.00 -0.06 -0.03 19 8 0.01 -0.03 0.03 -0.03 0.05 -0.04 -0.01 0.03 -0.01 20 8 -0.01 -0.03 -0.03 -0.03 -0.05 -0.04 0.01 0.03 0.01 21 6 0.00 0.04 0.00 0.06 0.00 0.05 0.00 -0.01 0.00 22 1 0.00 0.14 0.00 0.05 0.00 0.03 0.00 -0.28 0.00 23 1 0.00 0.00 0.00 0.04 0.00 0.05 0.00 -0.10 0.00 40 41 42 A A A Frequencies -- 1232.2075 1234.3200 1266.0169 Red. masses -- 1.6101 1.8911 1.4281 Frc consts -- 1.4404 1.6976 1.3486 IR Inten -- 3.6758 3.3412 0.0046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.00 -0.02 0.05 -0.02 0.02 0.01 0.03 2 6 0.07 0.00 -0.07 0.01 -0.05 0.06 0.00 0.01 -0.12 3 6 -0.07 0.00 0.07 0.01 0.05 0.06 0.00 0.01 0.12 4 6 0.03 0.00 0.00 -0.02 -0.05 -0.02 -0.02 0.01 -0.03 5 1 0.12 -0.04 0.00 0.03 -0.06 0.01 0.01 -0.08 0.05 6 1 -0.04 0.05 -0.01 0.15 -0.18 0.10 -0.08 -0.01 -0.13 7 1 -0.12 -0.04 0.00 0.03 0.06 0.01 -0.02 -0.08 -0.05 8 1 0.04 0.05 0.01 0.15 0.17 0.10 0.07 -0.01 0.12 9 6 -0.08 0.01 0.05 0.02 0.16 -0.01 0.00 0.01 0.02 10 1 0.51 -0.05 0.03 0.41 -0.17 0.10 -0.26 -0.04 0.04 11 6 0.08 0.00 -0.05 0.02 -0.16 -0.01 0.00 0.01 -0.02 12 1 -0.50 -0.05 -0.03 0.42 0.17 0.10 0.26 -0.04 -0.04 13 1 0.16 0.01 -0.23 -0.21 0.03 0.22 0.00 0.03 -0.39 14 1 -0.16 0.00 0.23 -0.21 -0.03 0.21 -0.01 0.02 0.39 15 6 0.01 0.00 -0.03 0.00 0.00 -0.01 0.00 -0.05 0.02 16 1 -0.02 0.03 -0.04 -0.02 0.22 -0.17 -0.03 0.34 -0.27 17 6 -0.01 0.00 0.03 0.00 0.00 -0.01 0.00 -0.05 -0.02 18 1 0.02 0.02 0.04 -0.02 -0.22 -0.17 0.03 0.34 0.27 19 8 0.04 -0.03 0.05 -0.02 0.03 -0.03 -0.02 0.01 -0.02 20 8 -0.04 -0.03 -0.05 -0.02 -0.03 -0.03 0.02 0.01 0.02 21 6 0.00 0.03 0.00 0.00 0.00 0.03 0.00 0.01 0.00 22 1 0.00 0.36 0.00 -0.07 0.00 0.00 0.00 -0.20 0.00 23 1 0.00 0.31 0.00 -0.04 0.00 -0.13 0.00 -0.18 0.00 43 44 45 A A A Frequencies -- 1269.8254 1284.4764 1290.6546 Red. masses -- 1.6488 1.1250 1.1234 Frc consts -- 1.5664 1.0936 1.1026 IR Inten -- 9.2996 19.2679 3.6808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 -0.02 -0.04 -0.03 -0.02 0.01 0.01 0.01 2 6 -0.10 -0.01 0.06 -0.02 0.01 0.00 0.00 0.00 -0.02 3 6 -0.10 0.01 0.07 0.02 0.01 0.00 0.00 0.00 -0.02 4 6 0.00 -0.09 -0.02 0.04 -0.03 0.02 0.01 -0.01 0.01 5 1 0.09 -0.17 0.06 0.42 0.16 -0.14 -0.05 -0.09 0.05 6 1 0.25 -0.30 0.13 0.18 0.17 0.42 -0.02 -0.07 -0.09 7 1 0.09 0.17 0.06 -0.42 0.16 0.14 -0.05 0.09 0.05 8 1 0.25 0.30 0.13 -0.18 0.17 -0.42 -0.02 0.07 -0.08 9 6 0.02 -0.07 -0.02 -0.01 0.01 -0.01 -0.02 -0.01 0.00 10 1 0.10 0.14 -0.10 0.01 -0.01 0.00 -0.06 0.01 -0.01 11 6 0.02 0.07 -0.02 0.01 0.01 0.01 -0.02 0.01 0.00 12 1 0.10 -0.14 -0.10 -0.01 -0.01 0.00 -0.06 -0.01 -0.01 13 1 0.43 0.01 -0.14 -0.01 0.01 -0.02 0.02 0.00 0.03 14 1 0.43 -0.01 -0.14 0.01 0.01 0.02 0.02 0.00 0.03 15 6 0.01 0.00 -0.02 0.00 -0.02 0.02 0.00 0.00 0.01 16 1 -0.05 0.10 -0.08 0.00 0.10 -0.07 0.01 -0.03 0.03 17 6 0.01 -0.01 -0.02 0.00 -0.02 -0.02 0.00 0.00 0.01 18 1 -0.05 -0.09 -0.08 0.00 0.10 0.07 0.01 0.03 0.03 19 8 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.01 20 8 0.00 0.01 0.00 0.01 0.00 0.01 0.01 0.01 0.01 21 6 0.01 0.00 0.00 0.00 0.03 0.00 0.06 0.00 0.05 22 1 0.02 0.00 0.00 0.00 -0.14 0.00 -0.70 0.00 -0.10 23 1 0.02 0.00 0.04 0.00 -0.15 0.00 -0.12 0.00 -0.65 46 47 48 A A A Frequencies -- 1293.3394 1293.8429 1296.3090 Red. masses -- 1.6047 1.1331 1.6183 Frc consts -- 1.5815 1.1176 1.6022 IR Inten -- 6.3488 22.9137 0.2955 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.02 -0.04 -0.04 -0.02 -0.04 0.07 -0.03 2 6 0.02 -0.02 -0.04 0.00 0.01 0.03 0.01 0.00 0.07 3 6 -0.02 -0.02 0.04 0.00 -0.01 0.03 -0.01 0.00 -0.07 4 6 -0.03 -0.03 -0.02 -0.04 0.04 -0.02 0.04 0.07 0.03 5 1 -0.08 0.13 -0.04 0.34 0.28 -0.17 -0.05 -0.28 0.11 6 1 -0.12 0.17 -0.07 0.12 0.26 0.39 0.13 -0.34 -0.04 7 1 0.07 0.14 0.04 0.34 -0.28 -0.17 0.05 -0.28 -0.11 8 1 0.12 0.18 0.07 0.13 -0.26 0.39 -0.13 -0.34 0.04 9 6 -0.06 0.04 -0.02 -0.01 -0.01 -0.01 -0.06 0.02 -0.02 10 1 0.08 -0.15 0.07 0.03 0.05 -0.03 0.29 -0.04 0.01 11 6 0.06 0.04 0.02 -0.01 0.01 -0.01 0.06 0.02 0.02 12 1 -0.08 -0.15 -0.07 0.03 -0.05 -0.03 -0.29 -0.04 -0.01 13 1 0.14 -0.02 0.00 0.00 0.00 -0.08 -0.04 -0.01 0.04 14 1 -0.14 -0.02 0.00 0.00 0.00 -0.08 0.04 -0.01 -0.04 15 6 0.00 0.04 -0.08 0.00 0.00 -0.01 0.01 -0.03 0.07 16 1 0.01 -0.26 0.16 -0.01 0.03 -0.03 -0.01 0.15 -0.08 17 6 0.00 0.04 0.08 0.00 0.00 -0.01 -0.01 -0.03 -0.07 18 1 -0.01 -0.26 -0.16 -0.01 -0.03 -0.03 0.01 0.15 0.08 19 8 -0.04 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.02 0.00 20 8 0.04 -0.02 0.01 0.00 0.00 0.00 0.02 -0.02 0.00 21 6 0.00 0.11 0.00 0.02 0.00 0.01 0.00 0.09 0.00 22 1 0.00 -0.48 0.00 -0.17 0.00 -0.03 0.00 -0.33 0.00 23 1 0.00 -0.53 0.00 -0.03 0.00 -0.16 0.00 -0.37 0.00 49 50 51 A A A Frequencies -- 1312.0989 1332.5472 1746.0560 Red. masses -- 1.7615 1.7901 8.3679 Frc consts -- 1.7868 1.8728 15.0308 IR Inten -- 19.7963 16.6923 0.0082 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.01 0.07 -0.07 0.02 0.00 -0.01 0.00 2 6 0.03 0.05 0.14 0.02 0.06 0.08 0.00 0.04 0.00 3 6 0.03 -0.05 0.14 -0.02 0.06 -0.08 0.00 -0.04 0.00 4 6 0.03 0.06 -0.01 -0.07 -0.07 -0.02 0.00 0.01 0.00 5 1 -0.39 0.16 -0.03 -0.27 0.33 -0.09 -0.01 0.01 0.00 6 1 -0.13 0.04 -0.18 -0.18 0.28 -0.10 0.00 0.01 0.00 7 1 -0.39 -0.16 -0.03 0.27 0.33 0.09 -0.01 -0.01 0.00 8 1 -0.13 -0.04 -0.18 0.18 0.28 0.10 0.00 -0.01 0.00 9 6 -0.03 -0.04 -0.01 -0.04 -0.02 0.00 0.00 -0.01 0.00 10 1 0.27 0.12 -0.08 0.18 0.08 -0.04 0.01 0.01 -0.01 11 6 -0.03 0.04 -0.01 0.04 -0.02 0.00 0.00 0.01 0.00 12 1 0.27 -0.12 -0.08 -0.18 0.08 0.04 0.01 -0.01 -0.01 13 1 -0.08 -0.02 -0.31 0.08 0.03 0.11 0.02 0.01 0.24 14 1 -0.08 0.02 -0.31 -0.08 0.03 -0.11 0.02 -0.01 0.24 15 6 -0.01 0.00 -0.06 0.01 -0.05 0.10 0.00 0.57 -0.05 16 1 0.00 0.11 -0.13 -0.02 0.26 -0.15 0.03 0.15 0.29 17 6 -0.01 0.00 -0.06 -0.01 -0.05 -0.10 0.00 -0.57 -0.05 18 1 0.00 -0.11 -0.13 0.02 0.26 0.15 0.02 -0.15 0.29 19 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.02 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 22 1 -0.07 0.00 -0.01 0.00 -0.04 0.00 0.01 0.00 0.00 23 1 0.00 0.00 -0.06 0.00 -0.03 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2660.5350 2666.6853 2688.7347 Red. masses -- 1.0896 1.0812 1.0921 Frc consts -- 4.5442 4.5302 4.6517 IR Inten -- 22.5364 0.1324 66.7413 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 -0.05 0.03 0.00 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 0.00 0.05 0.03 0.00 -0.06 5 1 0.00 0.00 0.00 0.08 0.19 0.46 0.07 0.19 0.46 6 1 0.00 0.00 0.00 -0.40 -0.18 0.24 -0.39 -0.18 0.23 7 1 0.00 0.00 0.00 -0.08 0.19 -0.46 0.07 -0.19 0.46 8 1 0.00 0.00 0.00 0.40 -0.18 -0.24 -0.39 0.18 0.23 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.03 -0.06 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.03 -0.06 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.05 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.13 0.00 -0.86 0.00 0.00 0.00 0.00 0.00 -0.01 23 1 0.48 0.00 -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 55 56 57 A A A Frequencies -- 2695.7235 2702.4022 2705.3457 Red. masses -- 1.0673 1.0620 1.0489 Frc consts -- 4.5699 4.5695 4.5232 IR Inten -- 17.4335 70.6827 40.4083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 -0.01 -0.01 0.01 0.01 0.03 0.00 0.00 0.01 6 1 0.02 0.01 -0.01 -0.04 -0.02 0.02 -0.02 -0.01 0.01 7 1 0.00 -0.01 0.01 0.01 -0.01 0.03 0.00 0.00 0.01 8 1 -0.02 0.01 0.01 -0.04 0.02 0.02 -0.02 0.01 0.01 9 6 0.00 0.02 0.04 0.00 -0.02 -0.04 0.00 -0.01 -0.02 10 1 -0.02 -0.28 -0.64 0.02 0.26 0.58 0.01 0.12 0.27 11 6 0.00 0.03 -0.05 0.00 0.02 -0.04 0.00 0.01 -0.02 12 1 0.03 -0.28 0.65 0.02 -0.25 0.57 0.01 -0.12 0.27 13 1 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.07 0.00 14 1 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 -0.07 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.02 0.00 -0.01 0.05 0.00 0.02 22 1 0.00 0.00 0.00 -0.05 0.00 0.22 0.10 0.00 -0.43 23 1 0.00 0.00 0.00 0.36 0.00 -0.08 -0.76 0.00 0.18 58 59 60 A A A Frequencies -- 2717.5358 2718.9918 2748.1180 Red. masses -- 1.0675 1.0683 1.0519 Frc consts -- 4.6448 4.6531 4.6807 IR Inten -- 97.8380 1.2511 27.2859 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 -0.01 2 6 0.00 -0.05 0.00 0.00 0.05 0.00 -0.01 0.00 0.00 3 6 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.01 5 1 0.00 -0.01 -0.03 0.00 0.02 0.05 0.05 0.17 0.47 6 1 -0.02 -0.01 0.01 0.03 0.02 -0.02 0.39 0.17 -0.27 7 1 0.00 -0.01 0.03 0.00 -0.02 0.04 -0.05 0.17 -0.46 8 1 0.02 -0.01 -0.01 0.03 -0.02 -0.02 -0.38 0.17 0.26 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.00 0.02 0.04 0.00 -0.04 -0.09 0.00 0.00 0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 0.00 0.02 -0.04 0.00 0.04 -0.09 0.00 0.00 -0.01 13 1 0.01 0.71 0.03 0.01 0.69 0.03 0.00 0.04 0.00 14 1 -0.01 0.70 -0.03 0.01 -0.70 0.03 0.00 0.04 0.00 15 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 16 1 0.00 -0.02 -0.03 0.00 -0.04 -0.05 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.00 -0.02 0.03 0.00 0.04 -0.05 0.00 0.00 0.00 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.04 0.00 -0.01 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2748.7664 2765.9422 2778.5646 Red. masses -- 1.0451 1.0715 1.0846 Frc consts -- 4.6524 4.8298 4.9336 IR Inten -- 56.0058 93.7581 73.7386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.04 0.17 0.45 0.00 0.00 0.00 0.00 -0.01 -0.02 6 1 0.38 0.17 -0.26 0.00 0.00 0.00 -0.02 -0.01 0.01 7 1 0.05 -0.17 0.46 0.00 0.00 0.00 0.00 0.01 -0.02 8 1 0.39 -0.17 -0.27 0.00 0.00 0.00 -0.02 0.01 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 13 1 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 0.07 0.00 14 1 0.00 0.06 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 15 6 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.04 -0.05 16 1 0.00 0.02 0.03 0.05 0.42 0.56 0.05 0.42 0.56 17 6 0.00 0.00 0.00 0.00 -0.04 0.04 0.00 0.04 -0.05 18 1 0.00 -0.02 0.03 -0.05 0.42 -0.56 0.05 -0.42 0.56 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 890.367971543.962841700.15446 X 0.99970 -0.00001 0.02439 Y 0.00001 1.00000 0.00004 Z -0.02439 -0.00004 0.99970 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09728 0.05610 0.05094 Rotational constants (GHZ): 2.02696 1.16890 1.06152 Zero-point vibrational energy 485015.8 (Joules/Mol) 115.92157 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 145.84 266.01 322.37 343.68 456.86 (Kelvin) 507.15 540.87 657.93 759.23 847.73 894.39 992.68 1084.55 1132.33 1201.15 1285.60 1312.67 1330.39 1373.55 1389.37 1390.14 1422.26 1439.01 1488.85 1510.35 1527.85 1536.33 1556.06 1563.24 1595.36 1604.59 1605.07 1646.57 1647.73 1663.22 1703.45 1719.17 1746.85 1750.10 1772.87 1775.91 1821.51 1826.99 1848.07 1856.96 1860.82 1861.55 1865.10 1887.82 1917.24 2512.18 3827.91 3836.76 3868.48 3878.54 3888.15 3892.38 3909.92 3912.02 3953.92 3954.86 3979.57 3997.73 Zero-point correction= 0.184733 (Hartree/Particle) Thermal correction to Energy= 0.193003 Thermal correction to Enthalpy= 0.193947 Thermal correction to Gibbs Free Energy= 0.151861 Sum of electronic and zero-point Energies= 0.070675 Sum of electronic and thermal Energies= 0.078946 Sum of electronic and thermal Enthalpies= 0.079890 Sum of electronic and thermal Free Energies= 0.037804 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 121.111 34.989 88.577 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.237 Vibrational 119.334 29.028 18.372 Vibration 1 0.604 1.948 3.428 Vibration 2 0.631 1.860 2.279 Vibration 3 0.649 1.804 1.926 Vibration 4 0.657 1.781 1.811 Vibration 5 0.704 1.640 1.323 Vibration 6 0.729 1.570 1.155 Vibration 7 0.747 1.521 1.056 Vibration 8 0.815 1.345 0.774 Vibration 9 0.883 1.189 0.592 Vibration 10 0.946 1.055 0.469 Q Log10(Q) Ln(Q) Total Bot 0.140862D-69 -69.851205 -160.838344 Total V=0 0.131762D+16 15.119791 34.814605 Vib (Bot) 0.349158D-83 -83.456979 -192.166795 Vib (Bot) 1 0.202417D+01 0.306248 0.705161 Vib (Bot) 2 0.108450D+01 0.035229 0.081118 Vib (Bot) 3 0.881317D+00 -0.054868 -0.126338 Vib (Bot) 4 0.821287D+00 -0.085505 -0.196882 Vib (Bot) 5 0.592874D+00 -0.227038 -0.522773 Vib (Bot) 6 0.522577D+00 -0.281850 -0.648984 Vib (Bot) 7 0.482332D+00 -0.316654 -0.729122 Vib (Bot) 8 0.372788D+00 -0.428538 -0.986744 Vib (Bot) 9 0.303726D+00 -0.517519 -1.191630 Vib (Bot) 10 0.256237D+00 -0.591358 -1.361652 Vib (V=0) 0.326601D+02 1.514018 3.486155 Vib (V=0) 1 0.258501D+01 0.412463 0.949730 Vib (V=0) 2 0.169421D+01 0.228967 0.527217 Vib (V=0) 3 0.151327D+01 0.179917 0.414274 Vib (V=0) 4 0.146152D+01 0.164804 0.379474 Vib (V=0) 5 0.127556D+01 0.105702 0.243388 Vib (V=0) 6 0.122325D+01 0.087514 0.201509 Vib (V=0) 7 0.119473D+01 0.077268 0.177917 Vib (V=0) 8 0.112368D+01 0.050641 0.116605 Vib (V=0) 9 0.108502D+01 0.035438 0.081599 Vib (V=0) 10 0.106183D+01 0.026057 0.059998 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.547260D+06 5.738194 13.212679 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003494 0.000018528 0.000002801 2 6 -0.000004524 -0.000007973 -0.000029485 3 6 -0.000019921 0.000009363 -0.000014207 4 6 0.000027141 -0.000006279 0.000007108 5 1 -0.000005832 -0.000010782 -0.000001578 6 1 -0.000002962 -0.000008675 0.000004816 7 1 -0.000010613 0.000005133 -0.000007378 8 1 -0.000013196 0.000003173 0.000002246 9 6 0.000086783 0.000004815 0.000007937 10 1 -0.000010042 0.000003561 0.000001988 11 6 -0.000032068 0.000010754 -0.000003728 12 1 0.000009913 -0.000005321 -0.000000614 13 1 0.000001446 0.000001385 -0.000000025 14 1 0.000005163 -0.000001145 -0.000000871 15 6 0.000029527 0.000005304 0.000017964 16 1 -0.000014599 0.000008796 -0.000012456 17 6 0.000004330 0.000006671 0.000029724 18 1 0.000003686 -0.000013356 -0.000017691 19 8 -0.000031604 0.000014580 0.000002170 20 8 -0.000032946 -0.000031800 0.000001227 21 6 0.000005060 0.000030946 0.000010608 22 1 0.000005063 -0.000021146 -0.000007179 23 1 0.000003688 -0.000016533 0.000006625 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086783 RMS 0.000017408 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044821 RMS 0.000008373 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00222 0.00425 0.00587 0.01009 0.01393 Eigenvalues --- 0.01802 0.02047 0.02282 0.02393 0.03021 Eigenvalues --- 0.03059 0.03171 0.03240 0.03744 0.03915 Eigenvalues --- 0.03940 0.04088 0.04771 0.04967 0.05627 Eigenvalues --- 0.05807 0.06162 0.06203 0.06533 0.07037 Eigenvalues --- 0.07176 0.07190 0.07643 0.07918 0.08492 Eigenvalues --- 0.09001 0.09543 0.09741 0.09755 0.10039 Eigenvalues --- 0.14220 0.16118 0.18075 0.22175 0.23158 Eigenvalues --- 0.23588 0.24648 0.25109 0.25213 0.25390 Eigenvalues --- 0.25394 0.25539 0.25610 0.25892 0.26697 Eigenvalues --- 0.27422 0.28017 0.29405 0.30041 0.30077 Eigenvalues --- 0.30579 0.31557 0.33293 0.33946 0.34234 Eigenvalues --- 0.42127 0.46275 0.64209 Angle between quadratic step and forces= 71.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029970 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93752 0.00001 0.00000 0.00000 0.00000 2.93752 R2 2.92259 0.00000 0.00000 -0.00004 -0.00004 2.92255 R3 2.08385 0.00001 0.00000 0.00003 0.00003 2.08388 R4 2.08707 0.00001 0.00000 0.00004 0.00004 2.08711 R5 2.93533 -0.00001 0.00000 -0.00003 -0.00003 2.93529 R6 2.09218 0.00000 0.00000 0.00001 0.00001 2.09219 R7 2.86165 0.00002 0.00000 0.00010 0.00010 2.86175 R8 2.93757 0.00000 0.00000 -0.00005 -0.00005 2.93752 R9 2.93533 -0.00001 0.00000 -0.00003 -0.00003 2.93529 R10 2.09219 0.00000 0.00000 0.00000 0.00000 2.09219 R11 2.86165 0.00002 0.00000 0.00011 0.00011 2.86175 R12 2.08381 0.00001 0.00000 0.00007 0.00007 2.08388 R13 2.08708 0.00001 0.00000 0.00003 0.00003 2.08711 R14 2.09013 0.00000 0.00000 0.00002 0.00002 2.09015 R15 2.94546 0.00001 0.00000 0.00009 0.00009 2.94554 R16 2.72915 -0.00004 0.00000 -0.00023 -0.00023 2.72893 R17 2.09020 -0.00001 0.00000 -0.00005 -0.00005 2.09015 R18 2.72888 -0.00001 0.00000 0.00004 0.00004 2.72893 R19 2.03750 -0.00001 0.00000 -0.00003 -0.00003 2.03747 R20 2.53482 0.00002 0.00000 0.00000 0.00000 2.53482 R21 2.03749 0.00000 0.00000 -0.00003 -0.00003 2.03747 R22 2.72107 0.00003 0.00000 0.00004 0.00004 2.72112 R23 2.72102 0.00001 0.00000 0.00010 0.00010 2.72112 R24 2.07689 -0.00001 0.00000 -0.00004 -0.00004 2.07685 R25 2.07530 -0.00001 0.00000 -0.00004 -0.00004 2.07526 A1 1.91812 0.00000 0.00000 -0.00001 -0.00001 1.91811 A2 1.92600 0.00000 0.00000 0.00004 0.00004 1.92603 A3 1.90658 0.00000 0.00000 -0.00003 -0.00003 1.90655 A4 1.93427 0.00000 0.00000 0.00006 0.00006 1.93433 A5 1.92451 0.00000 0.00000 0.00004 0.00004 1.92455 A6 1.85333 0.00000 0.00000 -0.00010 -0.00010 1.85323 A7 1.85029 0.00001 0.00000 0.00012 0.00012 1.85041 A8 1.94965 0.00000 0.00000 0.00004 0.00004 1.94969 A9 1.87236 0.00000 0.00000 -0.00006 -0.00006 1.87230 A10 1.92727 0.00000 0.00000 -0.00003 -0.00003 1.92724 A11 1.90138 0.00000 0.00000 -0.00001 -0.00001 1.90137 A12 1.95864 0.00000 0.00000 -0.00004 -0.00004 1.95860 A13 1.85037 0.00000 0.00000 0.00004 0.00004 1.85041 A14 1.94966 0.00000 0.00000 0.00002 0.00002 1.94969 A15 1.87222 0.00000 0.00000 0.00008 0.00008 1.87230 A16 1.92723 0.00000 0.00000 0.00001 0.00001 1.92724 A17 1.90150 -0.00001 0.00000 -0.00013 -0.00013 1.90137 A18 1.95864 0.00000 0.00000 -0.00004 -0.00004 1.95860 A19 1.91808 0.00000 0.00000 0.00003 0.00003 1.91811 A20 1.93432 0.00000 0.00000 0.00001 0.00001 1.93433 A21 1.92449 0.00000 0.00000 0.00005 0.00005 1.92455 A22 1.92608 0.00000 0.00000 -0.00004 -0.00004 1.92603 A23 1.90647 0.00000 0.00000 0.00008 0.00008 1.90655 A24 1.85336 0.00000 0.00000 -0.00013 -0.00013 1.85323 A25 1.95562 0.00000 0.00000 -0.00007 -0.00007 1.95555 A26 1.91427 0.00000 0.00000 -0.00004 -0.00004 1.91422 A27 1.94906 -0.00001 0.00000 0.00010 0.00010 1.94916 A28 1.99428 -0.00001 0.00000 -0.00016 -0.00016 1.99413 A29 1.81325 0.00000 0.00000 0.00012 0.00012 1.81336 A30 1.83175 0.00002 0.00000 0.00008 0.00008 1.83183 A31 1.91420 0.00001 0.00000 0.00002 0.00002 1.91422 A32 1.95539 0.00000 0.00000 0.00016 0.00016 1.95555 A33 1.94927 -0.00001 0.00000 -0.00011 -0.00011 1.94916 A34 1.99419 -0.00001 0.00000 -0.00006 -0.00006 1.99413 A35 1.83188 0.00000 0.00000 -0.00005 -0.00005 1.83183 A36 1.81334 0.00000 0.00000 0.00003 0.00003 1.81336 A37 2.07727 -0.00002 0.00000 -0.00022 -0.00022 2.07706 A38 2.00110 0.00000 0.00000 -0.00002 -0.00002 2.00108 A39 2.20482 0.00002 0.00000 0.00023 0.00023 2.20505 A40 2.00110 0.00000 0.00000 -0.00001 -0.00001 2.00108 A41 2.07726 -0.00002 0.00000 -0.00021 -0.00021 2.07706 A42 2.20483 0.00002 0.00000 0.00022 0.00022 2.20505 A43 1.90015 -0.00002 0.00000 0.00000 0.00000 1.90015 A44 1.90024 -0.00001 0.00000 -0.00009 -0.00009 1.90015 A45 1.85478 0.00001 0.00000 0.00000 0.00000 1.85478 A46 1.91521 0.00002 0.00000 0.00015 0.00015 1.91536 A47 1.87250 0.00001 0.00000 0.00016 0.00016 1.87265 A48 1.91553 -0.00002 0.00000 -0.00017 -0.00017 1.91536 A49 1.87279 -0.00001 0.00000 -0.00014 -0.00014 1.87265 A50 2.02505 0.00000 0.00000 0.00000 0.00000 2.02505 D1 -1.07438 0.00000 0.00000 0.00026 0.00026 -1.07412 D2 3.10860 0.00000 0.00000 0.00021 0.00021 3.10880 D3 0.95529 0.00000 0.00000 0.00028 0.00028 0.95556 D4 1.06395 0.00000 0.00000 0.00035 0.00035 1.06430 D5 -1.03626 0.00000 0.00000 0.00030 0.00030 -1.03596 D6 3.09361 0.00000 0.00000 0.00037 0.00037 3.09398 D7 3.09524 0.00000 0.00000 0.00023 0.00023 3.09548 D8 0.99503 0.00000 0.00000 0.00018 0.00018 0.99521 D9 -1.15828 0.00000 0.00000 0.00025 0.00025 -1.15802 D10 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D11 2.13391 0.00000 0.00000 -0.00040 -0.00040 2.13351 D12 -2.10222 0.00000 0.00000 -0.00052 -0.00052 -2.10274 D13 -2.13305 0.00000 0.00000 -0.00046 -0.00046 -2.13351 D14 0.00048 0.00000 0.00000 -0.00049 -0.00049 0.00000 D15 2.04754 0.00000 0.00000 -0.00061 -0.00061 2.04694 D16 2.10313 0.00000 0.00000 -0.00039 -0.00039 2.10274 D17 -2.04652 0.00000 0.00000 -0.00042 -0.00042 -2.04694 D18 0.00054 0.00000 0.00000 -0.00054 -0.00054 0.00000 D19 -1.16265 0.00000 0.00000 0.00039 0.00039 -1.16226 D20 1.07145 -0.00001 0.00000 0.00009 0.00009 1.07155 D21 3.09448 0.00000 0.00000 0.00023 0.00023 3.09471 D22 0.95205 0.00001 0.00000 0.00049 0.00049 0.95253 D23 -3.09703 -0.00001 0.00000 0.00019 0.00019 -3.09684 D24 -1.07400 0.00001 0.00000 0.00032 0.00032 -1.07368 D25 3.11056 0.00000 0.00000 0.00041 0.00041 3.11097 D26 -0.93852 -0.00001 0.00000 0.00011 0.00011 -0.93841 D27 1.08452 0.00000 0.00000 0.00024 0.00024 1.08476 D28 -1.00636 0.00000 0.00000 0.00000 0.00000 -1.00636 D29 2.13517 0.00000 0.00000 0.00018 0.00018 2.13535 D30 0.98929 0.00001 0.00000 0.00010 0.00010 0.98939 D31 -2.15236 0.00001 0.00000 0.00028 0.00028 -2.15208 D32 3.12905 0.00000 0.00000 0.00002 0.00002 3.12907 D33 -0.01260 0.00000 0.00000 0.00020 0.00020 -0.01240 D34 1.07394 -0.00001 0.00000 0.00018 0.00018 1.07412 D35 -1.06448 -0.00001 0.00000 0.00018 0.00018 -1.06430 D36 -3.09579 0.00000 0.00000 0.00032 0.00032 -3.09548 D37 -3.10904 0.00000 0.00000 0.00024 0.00024 -3.10880 D38 1.03572 0.00000 0.00000 0.00024 0.00024 1.03596 D39 -0.99559 0.00000 0.00000 0.00038 0.00038 -0.99521 D40 -0.95583 0.00000 0.00000 0.00027 0.00027 -0.95556 D41 -3.09425 0.00000 0.00000 0.00027 0.00027 -3.09398 D42 1.15762 0.00000 0.00000 0.00040 0.00040 1.15803 D43 -1.07174 0.00000 0.00000 0.00020 0.00020 -1.07155 D44 1.16200 0.00000 0.00000 0.00026 0.00026 1.16226 D45 -3.09503 0.00000 0.00000 0.00032 0.00032 -3.09471 D46 3.09671 0.00000 0.00000 0.00014 0.00014 3.09684 D47 -0.95273 0.00000 0.00000 0.00019 0.00019 -0.95253 D48 1.07342 0.00000 0.00000 0.00026 0.00026 1.07368 D49 0.93815 0.00000 0.00000 0.00026 0.00026 0.93841 D50 -3.11129 0.00000 0.00000 0.00032 0.00032 -3.11097 D51 -1.08513 0.00001 0.00000 0.00038 0.00038 -1.08476 D52 -2.13530 0.00000 0.00000 -0.00004 -0.00004 -2.13535 D53 1.00639 0.00000 0.00000 -0.00003 -0.00003 1.00636 D54 2.15215 0.00000 0.00000 -0.00007 -0.00007 2.15208 D55 -0.98933 0.00000 0.00000 -0.00006 -0.00006 -0.98939 D56 0.01238 0.00000 0.00000 0.00002 0.00002 0.01240 D57 -3.12911 0.00000 0.00000 0.00004 0.00004 -3.12907 D58 0.00026 0.00001 0.00000 -0.00026 -0.00026 0.00000 D59 -2.21176 0.00000 0.00000 -0.00045 -0.00045 -2.21221 D60 2.09665 0.00000 0.00000 -0.00042 -0.00042 2.09623 D61 2.21273 0.00000 0.00000 -0.00052 -0.00052 2.21221 D62 0.00070 -0.00001 0.00000 -0.00070 -0.00070 0.00000 D63 -1.97407 -0.00001 0.00000 -0.00067 -0.00067 -1.97474 D64 -2.09583 0.00001 0.00000 -0.00040 -0.00040 -2.09623 D65 1.97533 0.00000 0.00000 -0.00059 -0.00059 1.97474 D66 0.00056 0.00000 0.00000 -0.00056 -0.00056 0.00000 D67 -1.81359 0.00000 0.00000 0.00047 0.00047 -1.81311 D68 2.35848 0.00000 0.00000 0.00044 0.00044 2.35891 D69 0.25923 0.00000 0.00000 0.00052 0.00052 0.25975 D70 1.81279 0.00000 0.00000 0.00032 0.00032 1.81312 D71 -0.26013 0.00000 0.00000 0.00039 0.00039 -0.25975 D72 -2.35938 0.00001 0.00000 0.00047 0.00047 -2.35891 D73 0.00007 0.00000 0.00000 -0.00007 -0.00007 0.00000 D74 -3.14146 0.00000 0.00000 -0.00026 -0.00026 3.14146 D75 -3.14141 0.00000 0.00000 -0.00005 -0.00005 -3.14146 D76 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D77 0.42649 0.00000 0.00000 -0.00007 -0.00007 0.42642 D78 -1.64349 0.00001 0.00000 0.00005 0.00005 -1.64345 D79 2.42559 -0.00001 0.00000 -0.00016 -0.00016 2.42543 D80 -0.42612 0.00000 0.00000 -0.00030 -0.00030 -0.42642 D81 1.64366 0.00001 0.00000 -0.00021 -0.00021 1.64345 D82 -2.42501 -0.00001 0.00000 -0.00042 -0.00042 -2.42543 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001705 0.001800 YES RMS Displacement 0.000300 0.001200 YES Predicted change in Energy=-5.200822D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5545 -DE/DX = 0.0 ! ! R2 R(1,4) 1.5466 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1027 -DE/DX = 0.0 ! ! R4 R(1,6) 1.1044 -DE/DX = 0.0 ! ! R5 R(2,9) 1.5533 -DE/DX = 0.0 ! ! R6 R(2,14) 1.1071 -DE/DX = 0.0 ! ! R7 R(2,17) 1.5143 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5545 -DE/DX = 0.0 ! ! R9 R(3,11) 1.5533 -DE/DX = 0.0 ! ! R10 R(3,13) 1.1071 -DE/DX = 0.0 ! ! R11 R(3,15) 1.5143 -DE/DX = 0.0 ! ! R12 R(4,7) 1.1027 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1044 -DE/DX = 0.0 ! ! R14 R(9,10) 1.106 -DE/DX = 0.0 ! ! R15 R(9,11) 1.5587 -DE/DX = 0.0 ! ! R16 R(9,20) 1.4442 -DE/DX = 0.0 ! ! R17 R(11,12) 1.1061 -DE/DX = 0.0 ! ! R18 R(11,19) 1.4441 -DE/DX = 0.0 ! ! R19 R(15,16) 1.0782 -DE/DX = 0.0 ! ! R20 R(15,17) 1.3414 -DE/DX = 0.0 ! ! R21 R(17,18) 1.0782 -DE/DX = 0.0 ! ! R22 R(19,21) 1.4399 -DE/DX = 0.0 ! ! R23 R(20,21) 1.4399 -DE/DX = 0.0 ! ! R24 R(21,22) 1.099 -DE/DX = 0.0 ! ! R25 R(21,23) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,4) 109.9 -DE/DX = 0.0 ! ! A2 A(2,1,5) 110.3515 -DE/DX = 0.0 ! ! A3 A(2,1,6) 109.2388 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.8255 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.2664 -DE/DX = 0.0 ! ! A6 A(5,1,6) 106.1881 -DE/DX = 0.0 ! ! A7 A(1,2,9) 106.014 -DE/DX = 0.0 ! ! A8 A(1,2,14) 111.7068 -DE/DX = 0.0 ! ! A9 A(1,2,17) 107.2783 -DE/DX = 0.0 ! ! A10 A(9,2,14) 110.4246 -DE/DX = 0.0 ! ! A11 A(9,2,17) 108.9411 -DE/DX = 0.0 ! ! A12 A(14,2,17) 112.222 -DE/DX = 0.0 ! ! A13 A(4,3,11) 106.0182 -DE/DX = 0.0 ! ! A14 A(4,3,13) 111.7074 -DE/DX = 0.0 ! ! A15 A(4,3,15) 107.27 -DE/DX = 0.0 ! ! A16 A(11,3,13) 110.4219 -DE/DX = 0.0 ! ! A17 A(11,3,15) 108.948 -DE/DX = 0.0 ! ! A18 A(13,3,15) 112.2216 -DE/DX = 0.0 ! ! A19 A(1,4,3) 109.8981 -DE/DX = 0.0 ! ! A20 A(1,4,7) 110.8283 -DE/DX = 0.0 ! ! A21 A(1,4,8) 110.2654 -DE/DX = 0.0 ! ! A22 A(3,4,7) 110.3561 -DE/DX = 0.0 ! ! A23 A(3,4,8) 109.233 -DE/DX = 0.0 ! ! A24 A(7,4,8) 106.1895 -DE/DX = 0.0 ! ! A25 A(2,9,10) 112.0489 -DE/DX = 0.0 ! ! A26 A(2,9,11) 109.6795 -DE/DX = 0.0 ! ! A27 A(2,9,20) 111.6732 -DE/DX = 0.0 ! ! A28 A(10,9,11) 114.2641 -DE/DX = 0.0 ! ! A29 A(10,9,20) 103.8914 -DE/DX = 0.0 ! ! A30 A(11,9,20) 104.9514 -DE/DX = 0.0 ! ! A31 A(3,11,9) 109.6756 -DE/DX = 0.0 ! ! A32 A(3,11,12) 112.0358 -DE/DX = 0.0 ! ! A33 A(3,11,19) 111.6852 -DE/DX = 0.0 ! ! A34 A(9,11,12) 114.2586 -DE/DX = 0.0 ! ! A35 A(9,11,19) 104.9593 -DE/DX = 0.0 ! ! A36 A(12,11,19) 103.8967 -DE/DX = 0.0 ! ! A37 A(3,15,16) 119.0188 -DE/DX = 0.0 ! ! A38 A(3,15,17) 114.6544 -DE/DX = 0.0 ! ! A39 A(16,15,17) 126.3268 -DE/DX = 0.0 ! ! A40 A(2,17,15) 114.6544 -DE/DX = 0.0 ! ! A41 A(2,17,18) 119.0184 -DE/DX = 0.0 ! ! A42 A(15,17,18) 126.3272 -DE/DX = 0.0 ! ! A43 A(11,19,21) 108.8707 -DE/DX = 0.0 ! ! A44 A(9,20,21) 108.8755 -DE/DX = 0.0 ! ! A45 A(19,21,20) 106.2713 -DE/DX = 0.0 ! ! A46 A(19,21,22) 109.7336 -DE/DX = 0.0 ! ! A47 A(19,21,23) 107.2861 -DE/DX = 0.0 ! ! A48 A(20,21,22) 109.752 -DE/DX = 0.0 ! ! A49 A(20,21,23) 107.3029 -DE/DX = 0.0 ! ! A50 A(22,21,23) 116.0266 -DE/DX = 0.0 ! ! D1 D(4,1,2,9) -61.5573 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) 178.1095 -DE/DX = 0.0 ! ! D3 D(4,1,2,17) 54.734 -DE/DX = 0.0 ! ! D4 D(5,1,2,9) 60.9597 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) -59.3735 -DE/DX = 0.0 ! ! D6 D(5,1,2,17) 177.251 -DE/DX = 0.0 ! ! D7 D(6,1,2,9) 177.3444 -DE/DX = 0.0 ! ! D8 D(6,1,2,14) 57.0112 -DE/DX = 0.0 ! ! D9 D(6,1,2,17) -66.3643 -DE/DX = 0.0 ! ! D10 D(2,1,4,3) 0.0215 -DE/DX = 0.0 ! ! D11 D(2,1,4,7) 122.264 -DE/DX = 0.0 ! ! D12 D(2,1,4,8) -120.4483 -DE/DX = 0.0 ! ! D13 D(5,1,4,3) -122.2147 -DE/DX = 0.0 ! ! D14 D(5,1,4,7) 0.0278 -DE/DX = 0.0 ! ! D15 D(5,1,4,8) 117.3155 -DE/DX = 0.0 ! ! D16 D(6,1,4,3) 120.5005 -DE/DX = 0.0 ! ! D17 D(6,1,4,7) -117.257 -DE/DX = 0.0 ! ! D18 D(6,1,4,8) 0.0307 -DE/DX = 0.0 ! ! D19 D(1,2,9,10) -66.6151 -DE/DX = 0.0 ! ! D20 D(1,2,9,11) 61.3896 -DE/DX = 0.0 ! ! D21 D(1,2,9,20) 177.3009 -DE/DX = 0.0 ! ! D22 D(14,2,9,10) 54.5483 -DE/DX = 0.0 ! ! D23 D(14,2,9,11) -177.447 -DE/DX = 0.0 ! ! D24 D(14,2,9,20) -61.5357 -DE/DX = 0.0 ! ! D25 D(17,2,9,10) 178.2222 -DE/DX = 0.0 ! ! D26 D(17,2,9,11) -53.773 -DE/DX = 0.0 ! ! D27 D(17,2,9,20) 62.1382 -DE/DX = 0.0 ! ! D28 D(1,2,17,15) -57.6604 -DE/DX = 0.0 ! ! D29 D(1,2,17,18) 122.336 -DE/DX = 0.0 ! ! D30 D(9,2,17,15) 56.6824 -DE/DX = 0.0 ! ! D31 D(9,2,17,18) -123.3212 -DE/DX = 0.0 ! ! D32 D(14,2,17,15) 179.2815 -DE/DX = 0.0 ! ! D33 D(14,2,17,18) -0.7221 -DE/DX = 0.0 ! ! D34 D(11,3,4,1) 61.532 -DE/DX = 0.0 ! ! D35 D(11,3,4,7) -60.9903 -DE/DX = 0.0 ! ! D36 D(11,3,4,8) -177.3759 -DE/DX = 0.0 ! ! D37 D(13,3,4,1) -178.1351 -DE/DX = 0.0 ! ! D38 D(13,3,4,7) 59.3426 -DE/DX = 0.0 ! ! D39 D(13,3,4,8) -57.043 -DE/DX = 0.0 ! ! D40 D(15,3,4,1) -54.7653 -DE/DX = 0.0 ! ! D41 D(15,3,4,7) -177.2876 -DE/DX = 0.0 ! ! D42 D(15,3,4,8) 66.3268 -DE/DX = 0.0 ! ! D43 D(4,3,11,9) -61.4065 -DE/DX = 0.0 ! ! D44 D(4,3,11,12) 66.5779 -DE/DX = 0.0 ! ! D45 D(4,3,11,19) -177.3321 -DE/DX = 0.0 ! ! D46 D(13,3,11,9) 177.4283 -DE/DX = 0.0 ! ! D47 D(13,3,11,12) -54.5873 -DE/DX = 0.0 ! ! D48 D(13,3,11,19) 61.5026 -DE/DX = 0.0 ! ! D49 D(15,3,11,9) 53.752 -DE/DX = 0.0 ! ! D50 D(15,3,11,12) -178.2636 -DE/DX = 0.0 ! ! D51 D(15,3,11,19) -62.1736 -DE/DX = 0.0 ! ! D52 D(4,3,15,16) -122.3439 -DE/DX = 0.0 ! ! D53 D(4,3,15,17) 57.6621 -DE/DX = 0.0 ! ! D54 D(11,3,15,16) 123.3094 -DE/DX = 0.0 ! ! D55 D(11,3,15,17) -56.6846 -DE/DX = 0.0 ! ! D56 D(13,3,15,16) 0.7092 -DE/DX = 0.0 ! ! D57 D(13,3,15,17) -179.2849 -DE/DX = 0.0 ! ! D58 D(2,9,11,3) 0.0151 -DE/DX = 0.0 ! ! D59 D(2,9,11,12) -126.7245 -DE/DX = 0.0 ! ! D60 D(2,9,11,19) 120.1291 -DE/DX = 0.0 ! ! D61 D(10,9,11,3) 126.7799 -DE/DX = 0.0 ! ! D62 D(10,9,11,12) 0.0403 -DE/DX = 0.0 ! ! D63 D(10,9,11,19) -113.1061 -DE/DX = 0.0 ! ! D64 D(20,9,11,3) -120.0822 -DE/DX = 0.0 ! ! D65 D(20,9,11,12) 113.1782 -DE/DX = 0.0 ! ! D66 D(20,9,11,19) 0.0318 -DE/DX = 0.0 ! ! D67 D(2,9,20,21) -103.911 -DE/DX = 0.0 ! ! D68 D(10,9,20,21) 135.1309 -DE/DX = 0.0 ! ! D69 D(11,9,20,21) 14.8526 -DE/DX = 0.0 ! ! D70 D(3,11,19,21) 103.8654 -DE/DX = 0.0 ! ! D71 D(9,11,19,21) -14.9046 -DE/DX = 0.0 ! ! D72 D(12,11,19,21) -135.1827 -DE/DX = 0.0 ! ! D73 D(3,15,17,2) 0.0038 -DE/DX = 0.0 ! ! D74 D(3,15,17,18) 180.0077 -DE/DX = 0.0 ! ! D75 D(16,15,17,2) -179.9897 -DE/DX = 0.0 ! ! D76 D(16,15,17,18) 0.0142 -DE/DX = 0.0 ! ! D77 D(11,19,21,20) 24.4363 -DE/DX = 0.0 ! ! D78 D(11,19,21,22) -94.1652 -DE/DX = 0.0 ! ! D79 D(11,19,21,23) 138.9758 -DE/DX = 0.0 ! ! D80 D(9,20,21,19) -24.4148 -DE/DX = 0.0 ! ! D81 D(9,20,21,22) 94.1746 -DE/DX = 0.0 ! ! 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